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

• ChemBase ID: 815742
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: C(=O)(C)c1c(nccc1)C(F)(F)F
• Canonical SMILES: CC(=O)c1cccnc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c1-5(13)6-3-2-4-12-7(6)8(9,10)11/h2-4H,1H3
• InChIKey: PUGVEKIKXIRHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060810-84-5

CALCULATED PROPERTIES

• Acid pKa: 15.0023
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5769174
• LogD (pH = 7.4): 1.5769197
• Log P: 1.5769197
• Molar Refractivity: 39.9056 cm^3
• Polarizability: 14.4730215 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%