1-(2,4-difluorophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 813104
• Molecular Formular: C8H3F5O
• Molecular Mass: 210.100836
• Monoisotopic Mass: 210.01040582
• SMILES: C(=O)(C(F)(F)F)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)C(F)(F)F
• InChI: InChI=1S/C8H3F5O/c9-4-1-2-5(6(10)3-4)7(14)8(11,12)13/h1-3H
• InChIKey: JMRMOPRHHLTLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(2,4-DIFLUORO-PHENYL)-2,2,2-TRIFLUORO-ETHANONE

Database IDs

• CAS Number: 886371-05-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9486258
• LogD (pH = 7.4): 2.9486258
• Log P: 2.9486258
• Molar Refractivity: 37.9038 cm^3
• Polarizability: 13.370892 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%