3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile

C15H9FN2 — CID 46208250

IUPAC3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile
SMILESCc1cccc(C#Cc2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C15H9FN2/c1-11-3-2-4-15(18-11)6-5-12-7-13(10-17)9-14(16)8-12/h2-4,7-9H,1H3
InChIKeyZGEXQIMQZVRTDZ-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.80
Rot. Bonds

About 3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile

3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile (PubChem CID 46208250) has the molecular formula C15H9FN2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile
PubChem CID46208250
Molecular FormulaC15H9FN2
Molecular Weight236.25 g/mol
Exact Mass236.07
IUPAC Name3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile
SMILESCc1cccc(C#Cc2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C15H9FN2/c1-11-3-2-4-15(18-11)6-5-12-7-13(10-17)9-14(16)8-12/h2-4,7-9H,1H3
InChIKeyZGEXQIMQZVRTDZ-UHFFFAOYSA-N
XLogP2.80
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile (CID 46208250) is 3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile is Cc1cccc(C#Cc2cc(F)cc(C#N)c2)n1.
What is the InChIKey of 3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile?
The InChIKey is ZGEXQIMQZVRTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2/c1-11-3-2-4-15(18-11)6-5-12-7-13(10-17)9-14(16)8-12/h2-4,7-9H,1H3.
What are the key properties of 3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile?
3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile has a molecular weight of 236.25 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]benzonitrile is sourced from PubChem (CID 46208250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).