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

• ChemBase ID: 801591
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(=O)(C)c1c(ncc(c1)C(F)(F)F)O
• Canonical SMILES: CC(=O)c1cc(cnc1O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-4(13)6-2-5(8(9,10)11)3-12-7(6)14/h2-3H,1H3,(H,12,14)
• InChIKey: FRROHNBUMNNXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 10.846872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1319575
• LogD (pH = 7.4): 2.1318085
• Log P: 2.1319616
• Molar Refractivity: 42.572 cm^3
• Polarizability: 15.200105 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%