4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentan-2-one

• ChemBase ID: 94650
• Molecular Formular: C6H5F7O2
• Molecular Mass: 242.0915224
• Monoisotopic Mass: 242.01777694
• SMILES: FC(F)(C(OC(F)(F)F)(F)CC(=O)C)F
• Canonical SMILES: CC(=O)CC(C(F)(F)F)(OC(F)(F)F)F
• InChI: InChI=1S/C6H5F7O2/c1-3(14)2-4(7,5(8,9)10)15-6(11,12)13/h2H2,1H3
• InChIKey: HBCCWHHGCKXNAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentan-2-one
• IUPAC Traditional name: 4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentan-2-one
• Synonyms: 4,5,5,5-Tetrafluoro-4-(trifluoromethoxy)pentan-2-one

Database IDs

• MDL Number: MFCD00155976
• PubChem SID: 162081304
• PubChem CID: 2776783

CALCULATED PROPERTIES

• Acid pKa: 9.596582
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3434293
• LogD (pH = 7.4): 3.3407125
• Log P: 3.343464
• Molar Refractivity: 29.1614 cm^3
• Polarizability: 12.455215 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant