1-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 99712
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: n1c(c(ccc1C(F)(F)F)C(=O)C)C
• Canonical SMILES: CC(=O)c1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO/c1-5-7(6(2)14)3-4-8(13-5)9(10,11)12/h3-4H,1-2H3
• InChIKey: SLRPZQQYFZSWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]ethanone
• Synonyms: 3-Acetyl-2-methyl-6-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 205582-83-8
• MDL Number: MFCD03407376
• PubChem SID: 162085969
• PubChem CID: 2782900

CALCULATED PROPERTIES

• Acid pKa: 15.670583
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7082741
• LogD (pH = 7.4): 1.7082897
• Log P: 1.7082899
• Molar Refractivity: 44.4971 cm^3
• Polarizability: 16.190184 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant