1-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 803050
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(=O)(C)c1c(ncc(c1)C(F)(F)F)OC
• Canonical SMILES: COc1ncc(cc1C(=O)C)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-5(14)7-3-6(9(10,11)12)4-13-8(7)15-2/h3-4H,1-2H3
• InChIKey: LHFULBDACFZZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]ethanone
• Synonyms: 1-(2-METHOXY-5-TRIFLUOROMETHYL-PYRIDIN-3-YL)-ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 14.941381
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6278485
• LogD (pH = 7.4): 1.6278555
• Log P: 1.6278557
• Molar Refractivity: 47.0543 cm^3
• Polarizability: 17.037382 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%