1-(undecafluorocyclohexyl)ethan-1-one

• ChemBase ID: 97562
• Molecular Formular: C8H3F11O
• Molecular Mass: 324.0912552
• Monoisotopic Mass: 324.00082514
• SMILES: O=C(C1(F)C(F)(F)C(F)(F)C(F)(C(C1(F)F)(F)F)F)C
• Canonical SMILES: CC(=O)C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H3F11O/c1-2(20)3(9)4(10,11)6(14,15)8(18,19)7(16,17)5(3,12)13/h1H3
• InChIKey: LZQJWAHHOLBOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(undecafluorocyclohexyl)ethan-1-one
• IUPAC Traditional name: 1-(undecafluorocyclohexyl)ethanone
• Synonyms: Methyl perflurocyclohexyl ketone

Database IDs

• MDL Number: MFCD00153217
• PubChem SID: 162084165
• PubChem CID: 2782548

CALCULATED PROPERTIES

• Acid pKa: 15.528352
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7997265
• LogD (pH = 7.4): 3.7997265
• Log P: 3.7997265
• Molar Refractivity: 37.2859 cm^3
• Polarizability: 14.80638 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant