2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile

C10H5BrFNS — CID 130803640

IUPAC2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile
SMILESN#CCc1cc(F)cc2c(Br)csc12
InChIInChI=1S/C10H5BrFNS/c11-9-5-14-10-6(1-2-13)3-7(12)4-8(9)10/h3-5H,1H2
InChIKeyLTZQFMKYJPXNDW-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.87
Rot. Bonds1

About 2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile

2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile (PubChem CID 130803640) has the molecular formula C10H5BrFNS and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile
PubChem CID130803640
Molecular FormulaC10H5BrFNS
Molecular Weight270.13 g/mol
Exact Mass268.93
IUPAC Name2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile
SMILESN#CCc1cc(F)cc2c(Br)csc12
InChIInChI=1S/C10H5BrFNS/c11-9-5-14-10-6(1-2-13)3-7(12)4-8(9)10/h3-5H,1H2
InChIKeyLTZQFMKYJPXNDW-UHFFFAOYSA-N
XLogP3.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-7-hydroxy-1-benzothiophen-6-yl)acetonitrile
CID 130884377
3-bromo-7-fluoro-1-benzothiophene-5-carbonitrile
CID 130969442
2-(3-amino-6-fluoro-1-benzothiophen-4-yl)acetonitrile
CID 130820910
2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130839939
2-(3,7-difluoro-1-benzothiophen-6-yl)acetonitrile
CID 131053864
2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130839239
7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde
CID 131098475
2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130969968
2-(7-amino-6-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130941807
2-(3-amino-7-bromo-1-benzothiophen-5-yl)acetonitrile
CID 130805458
2-(5-bromo-6-sulfanyl-1-benzothiophen-3-yl)acetonitrile
CID 130885308
2-(5-fluoro-2-methoxy-3-methylphenyl)acetonitrile
CID 84767808

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile?
The IUPAC name of 2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile (CID 130803640) is 2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile?
The canonical SMILES for 2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile is N#CCc1cc(F)cc2c(Br)csc12.
What is the InChIKey of 2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile?
The InChIKey is LTZQFMKYJPXNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrFNS/c11-9-5-14-10-6(1-2-13)3-7(12)4-8(9)10/h3-5H,1H2.
What are the key properties of 2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile?
2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile has a molecular weight of 270.13 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile is sourced from PubChem (CID 130803640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).