2-[(2,2-difluoroethenyl)oxy]-1-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 277234
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: C(=COCC(=O)c1ccc(cc1)F)(F)F
• Canonical SMILES: FC(=COCC(=O)c1ccc(cc1)F)F
• InChI: InChI=1S/C10H7F3O2/c11-8-3-1-7(2-4-8)9(14)5-15-6-10(12)13/h1-4,6H,5H2
• InChIKey: LRAGUVJXYPMJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-difluoroethenyl)oxy]-1-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-[(2,2-difluoroethenyl)oxy]-1-(4-fluorophenyl)ethanone
• Synonyms: 2-[(2,2-difluoroethenyl)oxy]-1-(4-fluorophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD19686384
• PubChem SID: 164333144
• PubChem CID: 54594573

CALCULATED PROPERTIES

• Acid pKa: 16.661814
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.183298
• LogD (pH = 7.4): 2.183298
• Log P: 2.183298
• Molar Refractivity: 57.9524 cm^3
• Polarizability: 17.558708 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.692

Product Information

• Purity: 95%