5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile

C12H8ClFN2S — CID 79614251

IUPAC5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C12H8ClFN2S/c13-11-4-9(1-2-12(11)14)16-6-10-3-8(5-15)7-17-10/h1-4,7,16H,6H2
InChIKeyPUAADUZOFWLWQX-UHFFFAOYSA-N
MW266.73 g/mol
LogP4.02
Rot. Bonds3

About 5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile

5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79614251) has the molecular formula C12H8ClFN2S and a molecular weight of 266.73 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
PubChem CID79614251
Molecular FormulaC12H8ClFN2S
Molecular Weight266.73 g/mol
Exact Mass266.01
IUPAC Name5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C12H8ClFN2S/c13-11-4-9(1-2-12(11)14)16-6-10-3-8(5-15)7-17-10/h1-4,7,16H,6H2
InChIKeyPUAADUZOFWLWQX-UHFFFAOYSA-N
XLogP4.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(3-chloro-4-fluoroanilino)methyl]thiophene-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

5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79552851
5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79605817
5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 82864968
2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide
CID 79613768
5-[(2,4,6-trichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614339
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
5-[(2,4,5-trifluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614216
5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile
CID 79606257
5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile
CID 79613664
5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile
CID 115564177
5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile
CID 79614426
3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 104775781

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile (CID 79614251) is 5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is PUAADUZOFWLWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2S/c13-11-4-9(1-2-12(11)14)16-6-10-3-8(5-15)7-17-10/h1-4,7,16H,6H2.
What are the key properties of 5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile?
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 266.73 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79614251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).