6,7-difluoro-1-benzothiophene-5-carbonitrile

C9H3F2NS — CID 131219396

IUPAC6,7-difluoro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc2ccsc2c(F)c1F
InChIInChI=1S/C9H3F2NS/c10-7-6(4-12)3-5-1-2-13-9(5)8(7)11/h1-3H
InChIKeyITYADCSTHBEMMT-UHFFFAOYSA-N
MW195.19 g/mol
LogP3.05
Rot. Bonds

About 6,7-difluoro-1-benzothiophene-5-carbonitrile

6,7-difluoro-1-benzothiophene-5-carbonitrile (PubChem CID 131219396) has the molecular formula C9H3F2NS and a molecular weight of 195.19 g/mol. Its IUPAC name is 6,7-difluoro-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name6,7-difluoro-1-benzothiophene-5-carbonitrile
PubChem CID131219396
Molecular FormulaC9H3F2NS
Molecular Weight195.19 g/mol
Exact Mass195.00
IUPAC Name6,7-difluoro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc2ccsc2c(F)c1F
InChIInChI=1S/C9H3F2NS/c10-7-6(4-12)3-5-1-2-13-9(5)8(7)11/h1-3H
InChIKeyITYADCSTHBEMMT-UHFFFAOYSA-N
XLogP3.05
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-benzothiophene-5-carbonitrile?
The IUPAC name of 6,7-difluoro-1-benzothiophene-5-carbonitrile (CID 131219396) is 6,7-difluoro-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 6,7-difluoro-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 6,7-difluoro-1-benzothiophene-5-carbonitrile is N#Cc1cc2ccsc2c(F)c1F.
What is the InChIKey of 6,7-difluoro-1-benzothiophene-5-carbonitrile?
The InChIKey is ITYADCSTHBEMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F2NS/c10-7-6(4-12)3-5-1-2-13-9(5)8(7)11/h1-3H.
What are the key properties of 6,7-difluoro-1-benzothiophene-5-carbonitrile?
6,7-difluoro-1-benzothiophene-5-carbonitrile has a molecular weight of 195.19 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 131219396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).