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

C10H5BrFNS — CID 131001273

IUPAC2-(2-bromo-3-fluoro-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1cccc2sc(Br)c(F)c12
InChIInChI=1S/C10H5BrFNS/c11-10-9(12)8-6(4-5-13)2-1-3-7(8)14-10/h1-3H,4H2
InChIKeyAXUYEJOBXOSBGP-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.87
Rot. Bonds1

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

2-(2-bromo-3-fluoro-1-benzothiophen-4-yl)acetonitrile (PubChem CID 131001273) has the molecular formula C10H5BrFNS and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-(2-bromo-3-fluoro-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-3-fluoro-1-benzothiophen-4-yl)acetonitrile
PubChem CID131001273
Molecular FormulaC10H5BrFNS
Molecular Weight270.13 g/mol
Exact Mass268.93
IUPAC Name2-(2-bromo-3-fluoro-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1cccc2sc(Br)c(F)c12
InChIInChI=1S/C10H5BrFNS/c11-10-9(12)8-6(4-5-13)2-1-3-7(8)14-10/h1-3H,4H2
InChIKeyAXUYEJOBXOSBGP-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-(2-bromo-3-fluoro-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(2-bromo-3-fluoro-1-benzothiophen-4-yl)acetonitrile (CID 131001273) is 2-(2-bromo-3-fluoro-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-3-fluoro-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(2-bromo-3-fluoro-1-benzothiophen-4-yl)acetonitrile is N#CCc1cccc2sc(Br)c(F)c12.
What is the InChIKey of 2-(2-bromo-3-fluoro-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is AXUYEJOBXOSBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrFNS/c11-10-9(12)8-6(4-5-13)2-1-3-7(8)14-10/h1-3H,4H2.
What are the key properties of 2-(2-bromo-3-fluoro-1-benzothiophen-4-yl)acetonitrile?
2-(2-bromo-3-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-(2-bromo-3-fluoro-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 131001273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).