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

C9H3BrFNS — CID 131030749

IUPAC5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2c(F)cc(Br)cc12
InChIInChI=1S/C9H3BrFNS/c10-6-1-7-5(3-12)4-13-9(7)8(11)2-6/h1-2,4H
InChIKeyUCBKURGWVCKTBA-UHFFFAOYSA-N
MW256.10 g/mol
LogP3.67
Rot. Bonds

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

5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 131030749) has the molecular formula C9H3BrFNS and a molecular weight of 256.10 g/mol. Its IUPAC name is 5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID131030749
Molecular FormulaC9H3BrFNS
Molecular Weight256.10 g/mol
Exact Mass254.92
IUPAC Name5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2c(F)cc(Br)cc12
InChIInChI=1S/C9H3BrFNS/c10-6-1-7-5(3-12)4-13-9(7)8(11)2-6/h1-2,4H
InChIKeyUCBKURGWVCKTBA-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 5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile (CID 131030749) is 5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1csc2c(F)cc(Br)cc12.
What is the InChIKey of 5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is UCBKURGWVCKTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrFNS/c10-6-1-7-5(3-12)4-13-9(7)8(11)2-6/h1-2,4H.
What are the key properties of 5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile?
5-bromo-7-fluoro-1-benzothiophene-3-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 5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 131030749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).