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

• ChemBase ID: 803060
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: C(=O)(C)c1ncc(cc1)C(F)(F)F
• Canonical SMILES: CC(=O)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c1-5(13)7-3-2-6(4-12-7)8(9,10)11/h2-4H,1H3
• InChIKey: WYRKSIGKZKKJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 248274-16-0

CALCULATED PROPERTIES

• Acid pKa: 14.953474
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5768623
• LogD (pH = 7.4): 1.576919
• Log P: 1.5769197
• Molar Refractivity: 39.9056 cm^3
• Polarizability: 14.473115 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%