2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 816206
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: n1cc(ccc1)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C7H4F3NO/c8-7(9,10)6(12)5-2-1-3-11-4-5/h1-4H
• InChIKey: PUFPXTQTBPNXAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(pyridin-3-yl)ethanone
• Synonyms: 3-(TRIFLUOROACETYL)PYRIDINE

Database IDs

• CAS Number: 33284-21-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4426805
• LogD (pH = 7.4): 1.4455132
• Log P: 1.4455495
• Molar Refractivity: 35.3141 cm^3
• Polarizability: 12.706149 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%