3,3,3-trifluoro-1-(4-fluorophenyl)propan-1-one

• ChemBase ID: 261321
• Molecular Formular: C9H6F4O
• Molecular Mass: 206.1369528
• Monoisotopic Mass: 206.03547769
• SMILES: C(CC(=O)c1ccc(cc1)F)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C9H6F4O/c10-7-3-1-6(2-4-7)8(14)5-9(11,12)13/h1-4H,5H2
• InChIKey: FWDLSJLKYUHRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-(4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 3,3,3-trifluoro-1-(4-fluorophenyl)propan-1-one
• Synonyms: 3,3,3-trifluoro-1-(4-fluorophenyl)propan-1-one

Database IDs

• MDL Number: MFCD11105473
• PubChem SID: 164317231
• PubChem CID: 43159971

CALCULATED PROPERTIES

• Acid pKa: 9.912219
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7385414
• LogD (pH = 7.4): 2.7372258
• Log P: 2.7385583
• Molar Refractivity: 42.2366 cm^3
• Polarizability: 15.158329 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 2.093

Product Information

• Purity: 95%