1-(2-fluoro-4-methylpyridin-3-yl)ethan-1-one

• ChemBase ID: 807308
• Molecular Formular: C8H8FNO
• Molecular Mass: 153.1536232
• Monoisotopic Mass: 153.0589921
• SMILES: C(=O)(C)c1c(nccc1C)F
• Canonical SMILES: CC(=O)c1c(C)ccnc1F
• InChI: InChI=1S/C8H8FNO/c1-5-3-4-10-8(9)7(5)6(2)11/h3-4H,1-2H3
• InChIKey: JJXKMSYRYSZUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-methylpyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-fluoro-4-methylpyridin-3-yl)ethanone
• Synonyms: 1-(2-FLUORO-4-METHYLPYRIDIN-3-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 14.867688
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3632747
• LogD (pH = 7.4): 1.3632749
• Log P: 1.3632749
• Molar Refractivity: 40.5762 cm^3
• Polarizability: 14.636404 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%