2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile

C16H9F3N2S — CID 166633285

IUPAC2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccc(C(F)(F)F)cc2)sc2ccccc12
InChIInChI=1S/C16H9F3N2S/c17-16(18,19)10-5-7-11(8-6-10)21-15-13(9-20)12-3-1-2-4-14(12)22-15/h1-8,21H
InChIKeySVABLOCOYXYVAW-UHFFFAOYSA-N
MW318.32 g/mol
LogP5.54
Rot. Bonds2

About 2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile

2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile (PubChem CID 166633285) has the molecular formula C16H9F3N2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile
PubChem CID166633285
Molecular FormulaC16H9F3N2S
Molecular Weight318.32 g/mol
Exact Mass318.04
IUPAC Name2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccc(C(F)(F)F)cc2)sc2ccccc12
InChIInChI=1S/C16H9F3N2S/c17-16(18,19)10-5-7-11(8-6-10)21-15-13(9-20)12-3-1-2-4-14(12)22-15/h1-8,21H
InChIKeySVABLOCOYXYVAW-UHFFFAOYSA-N
XLogP5.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.32
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-phenyl-1-benzothiophene-2-carbothioamide
CID 2824353
N3-(4-Fluorophenyl) benzo[b] thiophene-2,3-diamine
CID 86580676
N3-(3-Fluorophenyl) benzo[b] thiophene-2,3-diamine
CID 86582635
N3-(4-Fluoro-3-(trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine
CID 86582779
N3-phenylbenzo[b]thiophene-2,3-diamine
CID 86709236
N3-(3,4-Difluorophenyl) benzo[b] thiophene-2,3-diamine
CID 117704867
N3-(3-(Trifluoro-methyl)phenyl) benzo[b] thiophene-2,3-diamine
CID 117704926
N-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-3-amine
CID 156784972
4-[(2,3-Dimethyl-1-benzothiophen-7-yl)amino]benzonitrile
CID 44428620
3-[(2,3-Dimethyl-1-benzothiophen-7-yl)amino]benzonitrile
CID 45268697
2-[4-(Dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile
CID 46228108
2-Anilino-3-cyanobenzo[b]thiophene
CID 139187856

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile (CID 166633285) is 2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile is N#Cc1c(Nc2ccc(C(F)(F)F)cc2)sc2ccccc12.
What is the InChIKey of 2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile?
The InChIKey is SVABLOCOYXYVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2S/c17-16(18,19)10-5-7-11(8-6-10)21-15-13(9-20)12-3-1-2-4-14(12)22-15/h1-8,21H.
What are the key properties of 2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile?
2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile has a molecular weight of 318.32 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166633285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).