2-ethynyl-5-fluoro-3-methylpyridine

• ChemBase ID: 97789
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: n1c(c(cc(c1)F)C)C#C
• Canonical SMILES: C#Cc1ncc(cc1C)F
• InChI: InChI=1S/C8H6FN/c1-3-8-6(2)4-7(9)5-10-8/h1,4-5H,2H3
• InChIKey: OPMDYOPIDONVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-5-fluoro-3-methylpyridine
• IUPAC Traditional name: 2-ethynyl-5-fluoro-3-methylpyridine
• Synonyms: (5-Fluoro-3-methylpyridin-2-yl)acetylene; 2-Ethynyl-5-fluoro-3-picoline; 2-Ethynyl-5-fluoro-3-methylpyridine

Database IDs

• PubChem SID: 162105030
• PubChem CID: 71300092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9483435
• LogD (pH = 7.4): 1.9483819
• Log P: 1.9483824
• Molar Refractivity: 33.959 cm^3
• Polarizability: 13.44119 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon