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

• ChemBase ID: 804993
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(=O)(C)c1c(nc(cc1)C(F)(F)F)O
• Canonical SMILES: CC(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-4(13)5-2-3-6(8(9,10)11)12-7(5)14/h2-3H,1H3,(H,12,14)
• InChIKey: OCXZQCGYAFJZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-6-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-hydroxy-6-(trifluoromethyl)pyridin-3-yl]ethanone
• Synonyms: 1-(2-HYDROXY-6-(TRIFLUOROMETHYL)PYRIDIN-3-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 10.604369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5178084
• LogD (pH = 7.4): 2.5175447
• Log P: 2.517812
• Molar Refractivity: 42.2 cm^3
• Polarizability: 15.202931 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%