2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile

C10H6FNS — CID 130050659

IUPAC2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1ccc(F)c2sccc12
InChIInChI=1S/C10H6FNS/c11-9-2-1-7(3-5-12)8-4-6-13-10(8)9/h1-2,4,6H,3H2
InChIKeySVIHEQFAQUKNNJ-UHFFFAOYSA-N
MW191.23 g/mol
LogP3.11
Rot. Bonds1

About 2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile

2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile (PubChem CID 130050659) has the molecular formula C10H6FNS and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile
PubChem CID130050659
Molecular FormulaC10H6FNS
Molecular Weight191.23 g/mol
Exact Mass191.02
IUPAC Name2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1ccc(F)c2sccc12
InChIInChI=1S/C10H6FNS/c11-9-2-1-7(3-5-12)8-4-6-13-10(8)9/h1-2,4,6H,3H2
InChIKeySVIHEQFAQUKNNJ-UHFFFAOYSA-N
XLogP3.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile (CID 130050659) is 2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile is N#CCc1ccc(F)c2sccc12.
What is the InChIKey of 2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is SVIHEQFAQUKNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNS/c11-9-2-1-7(3-5-12)8-4-6-13-10(8)9/h1-2,4,6H,3H2.
What are the key properties of 2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile?
2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile has a molecular weight of 191.23 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 130050659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).