NP-MRD: Showing NP-Card for 1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine (NP0218883)

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Record Information

Version

2.0

Created at

2022-09-05 19:41:39 UTC

Updated at

2022-09-05 19:41:39 UTC

NP-MRD ID

NP0218883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine

Description

NSC255315 belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. 1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine is found in Tetradium ruticarpum. Based on a literature review very few articles have been published on NSC255315.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052221412D          

 17 18  0  0  0  0            999 V2000
    1.3222    1.5884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    1.2864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.7154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.5465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
FC(F)(F)C1=CC=CC=C1N=CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8F3NS/c13-12(14,15)10-5-1-2-6-11(10)16-8-9-4-3-7-17-9/h1-8H

> <INCHI_KEY>
JBYFFBQHAGHVLY-UHFFFAOYSA-N

> <FORMULA>
C12H8F3NS

> <MOLECULAR_WEIGHT>
255.26

> <EXACT_MASS>
255.032954925

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.819616026087196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(thiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]methanimine

> <JCHEM_LOGP>
4.638236583333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.04603877542131751

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
64.2512

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]methanimine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  F   UNK     0       2.468   2.965   0.000  0.00  0.00           F+0
HETATM    2  C   UNK     0       3.802   3.735   0.000  0.00  0.00           C+0
HETATM    3  F   UNK     0       4.572   2.401   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       3.032   5.069   0.000  0.00  0.00           F+0
HETATM    5  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136   6.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.469   6.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.803   6.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.803   4.505   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.469   3.735   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.469   2.195   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.049  -1.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.573  -2.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.033  -2.485   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       6.557  -1.020   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₈F₃NS

Average Mass

255.2600 Da

Monoisotopic Mass

255.03295 Da

IUPAC Name

1-(thiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]methanimine

Traditional Name

1-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]methanimine

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC=CC=C1N=CC1=CC=CS1

InChI Identifier

InChI=1S/C12H8F3NS/c13-12(14,15)10-5-1-2-6-11(10)16-8-9-4-3-7-17-9/h1-8H

InChI Key

JBYFFBQHAGHVLY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euodia rutaecarpa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Thiophene
Heteroaromatic compound
Shiff base
Aldimine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Imine
Hydrocarbon derivative
Alkyl fluoride
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.64	ChemAxon
pKa (Strongest Basic)	0.046	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.25 m³·mol⁻¹	ChemAxon
Polarizability	22.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35283084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

318590

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine (NP0218883)

MOL for NP0218883 (1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine)

3D MOL for NP0218883 (1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine)

3D SDF for NP0218883 (1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine)

3D-SDF for NP0218883 (1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine)

PDB for NP0218883 (1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine)

3D PDB for NP0218883 (1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine)

SMILES for NP0218883 (1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine)

INCHI for NP0218883 (1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine)

Structure for NP0218883 (1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine)

3D Structure for NP0218883 (1-thiophen-2-yl-n-[2-(trifluoromethyl)phenyl]methanimine)