2,2,2-trifluoro-1-(3-methylpyridin-4-yl)ethan-1-one

• ChemBase ID: 814949
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: C(=O)(C(F)(F)F)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1C(=O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c1-5-4-12-3-2-6(5)7(13)8(9,10)11/h2-4H,1H3
• InChIKey: BCBBTFPRUGZIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3-methylpyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3-methylpyridin-4-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(3-methylpyridin-4-yl)ethanone

Database IDs

• CAS Number: 1060801-59-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9585211
• LogD (pH = 7.4): 1.9589653
• Log P: 1.9589709
• Molar Refractivity: 40.3553 cm^3
• Polarizability: 14.415158 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%