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

• ChemBase ID: 815741
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: C(=O)(C)c1cc(ncc1)C(F)(F)F
• Canonical SMILES: CC(=O)c1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c1-5(13)6-2-3-12-7(4-6)8(9,10)11/h2-4H,1H3
• InChIKey: BMONBFLXHMNABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060810-86-7

CALCULATED PROPERTIES

• Acid pKa: 15.664613
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5769193
• LogD (pH = 7.4): 1.5769197
• Log P: 1.5769197
• Molar Refractivity: 39.9056 cm^3
• Polarizability: 14.471966 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%