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

• ChemBase ID: 813756
• Molecular Formular: C8H3F6NO
• Molecular Mass: 243.1059392
• Monoisotopic Mass: 243.01188304
• SMILES: C(=O)(C(F)(F)F)c1cc(ncc1)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C8H3F6NO/c9-7(10,11)5-3-4(1-2-15-5)6(16)8(12,13)14/h1-3H
• InChIKey: OZRRUDFKGXQRQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060816-51-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7092483
• LogD (pH = 7.4): 2.7092483
• Log P: 2.7092483
• Molar Refractivity: 40.9158 cm^3
• Polarizability: 14.482513 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%