1-(2-fluorophenyl)-2-(trifluoromethoxy)ethan-1-one

• ChemBase ID: 277209
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: C(OCC(=O)c1c(F)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccccc1F)COC(F)(F)F
• InChI: InChI=1S/C9H6F4O2/c10-7-4-2-1-3-6(7)8(14)5-15-9(11,12)13/h1-4H,5H2
• InChIKey: ZRWHCUHQBKJSPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-2-(trifluoromethoxy)ethan-1-one
• IUPAC Traditional name: 1-(2-fluorophenyl)-2-(trifluoromethoxy)ethanone
• Synonyms: 1-(2-fluorophenyl)-2-(trifluoromethoxy)ethan-1-one

Database IDs

• MDL Number: MFCD19686359
• PubChem SID: 164333119
• PubChem CID: 54594548

CALCULATED PROPERTIES

• Acid pKa: 15.942982
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0882566
• LogD (pH = 7.4): 3.0882566
• Log P: 3.0882566
• Molar Refractivity: 39.7377 cm^3
• Polarizability: 15.971508 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.979

Product Information

• Purity: 95%