2-ethynyl-3-fluoro-5-methylpyridine

• ChemBase ID: 97790
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: n1c(c(cc(c1)C)F)C#C
• Canonical SMILES: C#Cc1ncc(cc1F)C
• InChI: InChI=1S/C8H6FN/c1-3-8-7(9)4-6(2)5-10-8/h1,4-5H,2H3
• InChIKey: RRWWIECDYMJKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-3-fluoro-5-methylpyridine
• IUPAC Traditional name: 2-ethynyl-3-fluoro-5-methylpyridine
• Synonyms: 6-Ethynyl-5-fluoro-3-picoline; (3-Fluoro-5-methylpyridin-2-yl)acetylene; 2-Ethynyl-3-fluoro-5-methylpyridine

Database IDs

• MDL Number: MFCD21648441
• PubChem SID: 162084339
• PubChem CID: 71299624

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9482262
• LogD (pH = 7.4): 1.9483804
• Log P: 1.9483824
• Molar Refractivity: 33.959 cm^3
• Polarizability: 13.441534 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