2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile

C10H5BrFNS — CID 130803641

IUPAC2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1cc(F)cc2scc(Br)c12
InChIInChI=1S/C10H5BrFNS/c11-8-5-14-9-4-7(12)3-6(1-2-13)10(8)9/h3-5H,1H2
InChIKeyOOAJTMNCGLHVDC-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.87
Rot. Bonds1

About 2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile

2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile (PubChem CID 130803641) has the molecular formula C10H5BrFNS and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile
PubChem CID130803641
Molecular FormulaC10H5BrFNS
Molecular Weight270.13 g/mol
Exact Mass268.93
IUPAC Name2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1cc(F)cc2scc(Br)c12
InChIInChI=1S/C10H5BrFNS/c11-8-5-14-9-4-7(12)3-6(1-2-13)10(8)9/h3-5H,1H2
InChIKeyOOAJTMNCGLHVDC-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile (CID 130803641) is 2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile is N#CCc1cc(F)cc2scc(Br)c12.
What is the InChIKey of 2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is OOAJTMNCGLHVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrFNS/c11-8-5-14-9-4-7(12)3-6(1-2-13)10(8)9/h3-5H,1H2.
What are the key properties of 2-(3-bromo-6-fluoro-1-benzothiophen-4-yl)acetonitrile?
2-(3-bromo-6-fluoro-1-benzothiophen-4-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-6-fluoro-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 130803641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).