2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile

C16H10FN — CID 141385810

IUPAC2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile
SMILESN#CCc1ccccc1C#Cc1cccc(F)c1
InChIInChI=1S/C16H10FN/c17-16-7-3-4-13(12-16)8-9-14-5-1-2-6-15(14)10-11-18/h1-7,12H,10H2
InChIKeyMLSIJZDEFLIFGG-UHFFFAOYSA-N
MW235.26 g/mol
LogP3.29
Rot. Bonds1

About 2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile

2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile (PubChem CID 141385810) has the molecular formula C16H10FN and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile
PubChem CID141385810
Molecular FormulaC16H10FN
Molecular Weight235.26 g/mol
Exact Mass235.08
IUPAC Name2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile
SMILESN#CCc1ccccc1C#Cc1cccc(F)c1
InChIInChI=1S/C16H10FN/c17-16-7-3-4-13(12-16)8-9-14-5-1-2-6-15(14)10-11-18/h1-7,12H,10H2
InChIKeyMLSIJZDEFLIFGG-UHFFFAOYSA-N
XLogP3.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile (CID 141385810) is 2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile is N#CCc1ccccc1C#Cc1cccc(F)c1.
What is the InChIKey of 2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile?
The InChIKey is MLSIJZDEFLIFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN/c17-16-7-3-4-13(12-16)8-9-14-5-1-2-6-15(14)10-11-18/h1-7,12H,10H2.
What are the key properties of 2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile?
2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile has a molecular weight of 235.26 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-fluorophenyl)ethynyl]phenyl]acetonitrile is sourced from PubChem (CID 141385810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).