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Showing NP-Card for heptafluorobutyric acid (NP0294815)

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Record Information
Version2.0
Created at2022-09-10 03:31:37 UTC
Updated at2022-09-10 03:31:37 UTC
NP-MRD IDNP0294815
Secondary Accession NumbersNone
Natural Product Identification
Common Nameheptafluorobutyric acid
DescriptionPerfluorobutyric acid, also known as heptafluoro-1-butanoate, belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms. heptafluorobutyric acid is found in Terminalia chebula. heptafluorobutyric acid was first documented in 2013 (PMID: 24114467). Perfluorobutyric acid is a moderately acidic compound (based on its pKa) (PMID: 24756992).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0294815 (heptafluorobutyric acid)


  Mrv1572004191603262D          

 13 12  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  1  2  0  0  0  0
 13  1  1  0  0  0  0
M  END
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3D MOL for NP0294815 (heptafluorobutyric acid)

     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.8436   -0.5892    1.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.0064    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    1.2948    0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -0.7250   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -0.7788   -1.5906 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -2.0353    0.0225 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -0.0291   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    1.2051   -1.1952 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -0.7517   -1.5954 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    0.1330    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -1.0472    1.1777 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    0.7616    0.2033 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    1.0181    1.4628 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    1.5371   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  3 14  1  0
M  END
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3D SDF for NP0294815 (heptafluorobutyric acid)


  Mrv1572004191603262D          

 13 12  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  1  2  0  0  0  0
 13  1  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)

> <INCHI_KEY>
YPJUNDFVDDCYIH-UHFFFAOYSA-N

> <FORMULA>
C4HF7O2

> <MOLECULAR_WEIGHT>
214.039

> <EXACT_MASS>
213.986476413

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.855190820510957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptafluorobutanoic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.3102683526666663

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0653573501228095

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.989900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptafluorobutyric acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0294815 (heptafluorobutyric acid)

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PDB for NP0294815 (heptafluorobutyric acid)
HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    5  F   UNK     0       0.976   2.104   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       3.644   0.564   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       1.746   3.437   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       4.414   1.897   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       4.620   5.335   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       2.516   4.771   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       5.184   3.231   0.000  0.00  0.00           F+0
HETATM   12  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2   12   13                                                  
CONECT    2    1    3    5    6                                             
CONECT    3    2    4    7    8                                             
CONECT    4    3    9   10   11                                             
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0294815 (heptafluorobutyric acid)
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SMILES for NP0294815 (heptafluorobutyric acid)
OC(=O)C(F)(F)C(F)(F)C(F)(F)F
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INCHI for NP0294815 (heptafluorobutyric acid)
InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
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Synonyms
ValueSource
Heptafluoro-1-butanoic acidChEBI
Heptafluorobutyric acidChEBI
Perfluorobutanoic acidChEBI
Perfluoropropanecarboxylic acidChEBI
Heptafluoro-1-butanoateGenerator
HeptafluorobutyrateGenerator
PerfluorobutanoateGenerator
PerfluoropropanecarboxylateGenerator
PerfluorobutyrateGenerator
2,2,3,3,4,4,4-HeptafluorobutanoateGenerator
Perfluorobutyric acid, sodium saltMeSH
Perfluorobutyric acid, potassium saltMeSH
Perfluorobutyric acidMeSH
Perfluorobutyric acid, silver (1+) saltMeSH
Chemical FormulaC4HF7O2
Average Mass214.0390 Da
Monoisotopic Mass213.98648 Da
IUPAC Nameheptafluorobutanoic acid
Traditional Nameheptafluorobutyric acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
InChI KeyYPJUNDFVDDCYIH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Terminalia chebulaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.
KingdomOrganic compounds  
Super ClassOrganohalogen compounds  
ClassAlkyl halides  
Sub ClassAlkyl fluorides  
Direct ParentPerfluoroalkyl carboxylic acid and derivatives  
Alternative Parents
Substituents
  • Perfluoroalkyl carboxylic acid or derivatives
    • 

  • Halogenated fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Alpha-halocarboxylic acid
    • 

  • Alpha-halocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organofluoride
    • 

  • Organooxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.57ALOGPS
logP2.31ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)1.07ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity22.99 m³·mol⁻¹ChemAxon
Polarizability9.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHeptafluorobutyric_acid  
METLIN IDNot Available
PubChem Compound9777  
PDB IDNot Available
ChEBI ID39426  
Good Scents IDNot Available
References
General References
  1. Xie W, Qin X, Teraoka I, Gross RA: Comparison of retention behavior of oligolysine and oligoarginine in ion-pairing chromatography using heptafluorobutyric acid. Anal Bioanal Chem. 2013 Dec;405(30):9739-46. doi: 10.1007/s00216-013-7397-9. Epub 2013 Oct 10. [PubMed:24114467  ] 
  2. Thomas J, Serrato A 3rd, Lin W, Jager W, Xu Y: Perfluorobutyric acid and its monohydrate: a chirped pulse and cavity based fourier transform microwave spectroscopic study. Chemistry. 2014 May 12;20(20):6148-53. doi: 10.1002/chem.201304321. Epub 2014 Apr 22. [PubMed:24756992  ] 
  3. LOTUS database [Link]