1-[4-hydroxy-2-(trifluoromethyl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 28107
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1(c(C(F)(F)F)nccc1O)C(=O)C
• Canonical SMILES: CC(=O)c1c(O)ccnc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-4(13)6-5(14)2-3-12-7(6)8(9,10)11/h2-3H,1H3,(H,12,14)
• InChIKey: URVYIANWVKDPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-2-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-2-(trifluoromethyl)pyridin-3-yl]ethanone
• Synonyms: 1-[4-Hydroxy-2-(trifluoromethyl)pyridin-3-yl]-ethanone

Database IDs

• MDL Number: MFCD00820691
• PubChem SID: 160991414
• PubChem CID: 639503

CALCULATED PROPERTIES

• Acid pKa: 11.1119585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9233524
• LogD (pH = 7.4): 1.923272
• Log P: 1.9233544
• Molar Refractivity: 41.8865 cm^3
• Polarizability: 15.198916 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false