2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile

C10H5ClFNS — CID 130955838

IUPAC2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1c(Cl)ccc2scc(F)c12
InChIInChI=1S/C10H5ClFNS/c11-7-1-2-9-10(6(7)3-4-13)8(12)5-14-9/h1-2,5H,3H2
InChIKeyXBUCNXXIUFKYAT-UHFFFAOYSA-N
MW225.68 g/mol
LogP3.76
Rot. Bonds1

About 2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile

2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile (PubChem CID 130955838) has the molecular formula C10H5ClFNS and a molecular weight of 225.68 g/mol. Its IUPAC name is 2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile
PubChem CID130955838
Molecular FormulaC10H5ClFNS
Molecular Weight225.68 g/mol
Exact Mass224.98
IUPAC Name2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1c(Cl)ccc2scc(F)c12
InChIInChI=1S/C10H5ClFNS/c11-7-1-2-9-10(6(7)3-4-13)8(12)5-14-9/h1-2,5H,3H2
InChIKeyXBUCNXXIUFKYAT-UHFFFAOYSA-N
XLogP3.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile (CID 130955838) is 2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile is N#CCc1c(Cl)ccc2scc(F)c12.
What is the InChIKey of 2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is XBUCNXXIUFKYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFNS/c11-7-1-2-9-10(6(7)3-4-13)8(12)5-14-9/h1-2,5H,3H2.
What are the key properties of 2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile?
2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile has a molecular weight of 225.68 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-fluoro-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 130955838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).