3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile

C9H3BrFNS — CID 130884811

IUPAC3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cc(F)ccc2c1Br
InChIInChI=1S/C9H3BrFNS/c10-9-6-2-1-5(11)3-7(6)13-8(9)4-12/h1-3H
InChIKeyPFWDWAKRCWPUTG-UHFFFAOYSA-N
MW256.10 g/mol
LogP3.67
Rot. Bonds

About 3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile

3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile (PubChem CID 130884811) has the molecular formula C9H3BrFNS and a molecular weight of 256.10 g/mol. Its IUPAC name is 3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile
PubChem CID130884811
Molecular FormulaC9H3BrFNS
Molecular Weight256.10 g/mol
Exact Mass254.92
IUPAC Name3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cc(F)ccc2c1Br
InChIInChI=1S/C9H3BrFNS/c10-9-6-2-1-5(11)3-7(6)13-8(9)4-12/h1-3H
InChIKeyPFWDWAKRCWPUTG-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile (CID 130884811) is 3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile is N#Cc1sc2cc(F)ccc2c1Br.
What is the InChIKey of 3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile?
The InChIKey is PFWDWAKRCWPUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrFNS/c10-9-6-2-1-5(11)3-7(6)13-8(9)4-12/h1-3H.
What are the key properties of 3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile?
3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile has a molecular weight of 256.10 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-fluoro-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 130884811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).