2-(difluoromethyl)-1-benzothiophene-3-carbonitrile

C10H5F2NS — CID 166440163

IUPAC2-(difluoromethyl)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(C(F)F)sc2ccccc12
InChIInChI=1S/C10H5F2NS/c11-10(12)9-7(5-13)6-3-1-2-4-8(6)14-9/h1-4,10H
InChIKeyZPOFQJIWPMCZQH-UHFFFAOYSA-N
MW209.22 g/mol
LogP3.71
Rot. Bonds1

About 2-(difluoromethyl)-1-benzothiophene-3-carbonitrile

2-(difluoromethyl)-1-benzothiophene-3-carbonitrile (PubChem CID 166440163) has the molecular formula C10H5F2NS and a molecular weight of 209.22 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(difluoromethyl)-1-benzothiophene-3-carbonitrile
PubChem CID166440163
Molecular FormulaC10H5F2NS
Molecular Weight209.22 g/mol
Exact Mass209.01
IUPAC Name2-(difluoromethyl)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(C(F)F)sc2ccccc12
InChIInChI=1S/C10H5F2NS/c11-10(12)9-7(5-13)6-3-1-2-4-8(6)14-9/h1-4,10H
InChIKeyZPOFQJIWPMCZQH-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(difluoromethyl)-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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(difluoromethyl)-1-benzothiophene-3-carbonitrile (CID 166440163) is 2-(difluoromethyl)-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(difluoromethyl)-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(difluoromethyl)-1-benzothiophene-3-carbonitrile is N#Cc1c(C(F)F)sc2ccccc12.
What is the InChIKey of 2-(difluoromethyl)-1-benzothiophene-3-carbonitrile?
The InChIKey is ZPOFQJIWPMCZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2NS/c11-10(12)9-7(5-13)6-3-1-2-4-8(6)14-9/h1-4,10H.
What are the key properties of 2-(difluoromethyl)-1-benzothiophene-3-carbonitrile?
2-(difluoromethyl)-1-benzothiophene-3-carbonitrile has a molecular weight of 209.22 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166440163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).