2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile

C18H12ClFN2S — CID 86280714

IUPAC2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1cc(-c2ccccc2)cs1
InChIInChI=1S/C18H12ClFN2S/c19-15-9-14(6-7-16(15)20)22-17(10-21)18-8-13(11-23-18)12-4-2-1-3-5-12/h1-9,11,17,22H
InChIKeyZXVGPAWWUGTCKT-UHFFFAOYSA-N
MW342.83 g/mol
LogP5.88
Rot. Bonds4

About 2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile

2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile (PubChem CID 86280714) has the molecular formula C18H12ClFN2S and a molecular weight of 342.83 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile
PubChem CID86280714
Molecular FormulaC18H12ClFN2S
Molecular Weight342.83 g/mol
Exact Mass342.04
IUPAC Name2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1cc(-c2ccccc2)cs1
InChIInChI=1S/C18H12ClFN2S/c19-15-9-14(6-7-16(15)20)22-17(10-21)18-8-13(11-23-18)12-4-2-1-3-5-12/h1-9,11,17,22H
InChIKeyZXVGPAWWUGTCKT-UHFFFAOYSA-N
XLogP5.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.83
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile (CID 86280714) is 2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile is N#CC(Nc1ccc(F)c(Cl)c1)c1cc(-c2ccccc2)cs1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile?
The InChIKey is ZXVGPAWWUGTCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2S/c19-15-9-14(6-7-16(15)20)22-17(10-21)18-8-13(11-23-18)12-4-2-1-3-5-12/h1-9,11,17,22H.
What are the key properties of 2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile?
2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile has a molecular weight of 342.83 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-2-(4-phenylthiophen-2-yl)acetonitrile is sourced from PubChem (CID 86280714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).