3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile

C9H3BrFNS — CID 130969442

IUPAC3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(F)c2scc(Br)c2c1
InChIInChI=1S/C9H3BrFNS/c10-7-4-13-9-6(7)1-5(3-12)2-8(9)11/h1-2,4H
InChIKeyUNRXXGNXJXDSBC-UHFFFAOYSA-N
MW256.10 g/mol
LogP3.67
Rot. Bonds

About 3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile

3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile (PubChem CID 130969442) has the molecular formula C9H3BrFNS and a molecular weight of 256.10 g/mol. Its IUPAC name is 3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile
PubChem CID130969442
Molecular FormulaC9H3BrFNS
Molecular Weight256.10 g/mol
Exact Mass254.92
IUPAC Name3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc(F)c2scc(Br)c2c1
InChIInChI=1S/C9H3BrFNS/c10-7-4-13-9-6(7)1-5(3-12)2-8(9)11/h1-2,4H
InChIKeyUNRXXGNXJXDSBC-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

Analyze 3-bromo-7-fluoro-1-benzothiophene-5-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-bromo-7-fluoro-1-benzothiophene-3-carbonitrile
CID 131030749
4-amino-3-bromo-5-fluorobenzonitrile
CID 28820660
2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile
CID 130803640
3-bromo-1-benzothiophene-6-carbonitrile
CID 66729043
4-(aminomethyl)-3-bromo-5-fluorobenzonitrile
CID 171014445
4-chloro-3,5-difluorobenzonitrile
CID 19612372
7-amino-3-methylsulfanyl-1-benzothiophene-5-carbonitrile
CID 130805515
4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile
CID 103011501
4-[(2-bromophenyl)methoxy]-3,5-difluorobenzonitrile
CID 82825940
(4-cyano-2,6-difluorophenyl) acetate
CID 151898327
3-bromo-4-fluoro-5-hydroxybenzonitrile
CID 131117980
6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130803922

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile?
The IUPAC name of 3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile (CID 130969442) is 3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile is N#Cc1cc(F)c2scc(Br)c2c1.
What is the InChIKey of 3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile?
The InChIKey is UNRXXGNXJXDSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrFNS/c10-7-4-13-9-6(7)1-5(3-12)2-8(9)11/h1-2,4H.
What are the key properties of 3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile?
3-bromo-7-fluoro-1-benzothiophene-5-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-7-fluoro-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130969442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).