3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile

C14H7FN2 — CID 70691262

IUPAC3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2cccc(F)n2)c1
InChIInChI=1S/C14H7FN2/c15-14-6-2-5-13(17-14)8-7-11-3-1-4-12(9-11)10-16/h1-6,9H
InChIKeyHSNCZSOZYYJFJF-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.49
Rot. Bonds

About 3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile

3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile (PubChem CID 70691262) has the molecular formula C14H7FN2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile
PubChem CID70691262
Molecular FormulaC14H7FN2
Molecular Weight222.22 g/mol
Exact Mass222.06
IUPAC Name3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2cccc(F)n2)c1
InChIInChI=1S/C14H7FN2/c15-14-6-2-5-13(17-14)8-7-11-3-1-4-12(9-11)10-16/h1-6,9H
InChIKeyHSNCZSOZYYJFJF-UHFFFAOYSA-N
XLogP2.49
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile?
The IUPAC name of 3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile (CID 70691262) is 3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile?
The canonical SMILES for 3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile is N#Cc1cccc(C#Cc2cccc(F)n2)c1.
What is the InChIKey of 3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile?
The InChIKey is HSNCZSOZYYJFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FN2/c15-14-6-2-5-13(17-14)8-7-11-3-1-4-12(9-11)10-16/h1-6,9H.
What are the key properties of 3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile?
3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile has a molecular weight of 222.22 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile is sourced from PubChem (CID 70691262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).