2,6-bis(trifluoroacetyl)cyclohexan-1-one

• ChemBase ID: 94719
• Molecular Formular: C10H8F6O3
• Molecular Mass: 290.1591392
• Monoisotopic Mass: 290.03776344
• SMILES: O=C1C(CCCC1C(=O)C(F)(F)F)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C1CCCC(C1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C10H8F6O3/c11-9(12,13)7(18)4-2-1-3-5(6(4)17)8(19)10(14,15)16/h4-5H,1-3H2
• InChIKey: BGMWVJKEILRZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(trifluoroacetyl)cyclohexan-1-one
• IUPAC Traditional name: 2,6-bis(trifluoroacetyl)cyclohexan-1-one
• Synonyms: 2,6-Bis(2,2,2-trifluoroacetyl)cyclohexanone 97%

Database IDs

• MDL Number: MFCD04116483
• PubChem SID: 162081373
• PubChem CID: 2756739

CALCULATED PROPERTIES

• Acid pKa: 1.7407844
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3586056
• LogD (pH = 7.4): -0.040001746
• Log P: 3.8814604
• Molar Refractivity: 49.9534 cm^3
• Polarizability: 18.246077 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant