2-fluoro-6-methylpyridine-3-carbonitrile

• ChemBase ID: 94882
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: n1c(c(ccc1C)C#N)F
• Canonical SMILES: Cc1ccc(c(n1)F)C#N
• InChI: InChI=1S/C7H5FN2/c1-5-2-3-6(4-9)7(8)10-5/h2-3H,1H3
• InChIKey: YHGWMSLBTCAHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-fluoro-6-methylpyridine-3-carbonitrile
• Synonyms: 2-Fluoro-6-methylnicotinonitrile; 3-Cyano-2-fluoro-6-methylpyridine

Database IDs

• CAS Number: 54957-80-1
• MDL Number: MFCD03095081
• PubChem SID: 162081536
• PubChem CID: 40418617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2796724
• LogD (pH = 7.4): 1.2796724
• Log P: 1.2796724
• Molar Refractivity: 35.4453 cm^3
• Polarizability: 12.73059 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic