1-[4-hydroxy-6-(trifluoromethyl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 801600
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(=O)(C)c1cnc(cc1O)C(F)(F)F
• Canonical SMILES: CC(=O)c1cnc(cc1O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-4(13)5-3-12-7(2-6(5)14)8(9,10)11/h2-3H,1H3,(H,12,14)
• InChIKey: NWRNQEWWFUZCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-6-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-6-(trifluoromethyl)pyridin-3-yl]ethanone
• Synonyms: 1-[4-HYDROXY-6-(TRIFLUOROMETHYL)PYRIDIN-3-YL]ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 9.294816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9232855
• LogD (pH = 7.4): 1.9179837
• Log P: 1.9233544
• Molar Refractivity: 41.8865 cm^3
• Polarizability: 15.197817 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%