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

• ChemBase ID: 812726
• Molecular Formular: C14H10F3NO
• Molecular Mass: 265.2305096
• Monoisotopic Mass: 265.07144861
• SMILES: C(=O)(Cc1ccncc1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C14H10F3NO/c15-14(16,17)12-3-1-11(2-4-12)13(19)9-10-5-7-18-8-6-10/h1-8H,9H2
• InChIKey: CEWANWLDCMJIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-(pyridin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-PYRIDIN-4-YL-1-(4-TRIFLUOROMETHYL-PHENYL)-ETHANONE

Database IDs

• CAS Number: 125996-71-6

CALCULATED PROPERTIES

• Acid pKa: 13.257418
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9117165
• LogD (pH = 7.4): 3.023683
• Log P: 3.0254092
• Molar Refractivity: 64.9995 cm^3
• Polarizability: 23.81275 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%