1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(heptafluoropropan-2-yl)cyclohexane

• ChemBase ID: 97988
• Molecular Formular: C9F18
• Molecular Mass: 450.0675576
• Monoisotopic Mass: 449.97125796
• SMILES: FC1(C(C(F)(F)F)(F)C(F)(F)F)C(C(C(F)(C(C1(F)F)(F)F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C9F18/c10-1(2(11,8(22,23)24)9(25,26)27)3(12,13)5(16,17)7(20,21)6(18,19)4(1,14)15
• InChIKey: OXQHQHZMHCGTFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(heptafluoropropan-2-yl)cyclohexane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(heptafluoropropan-2-yl)cyclohexane
• Synonyms: (1,1,1,2,3,3,3-Heptafluoroprop-2-yl)undecafluorocyclohexane; Octadecafluoro(isopropylcyclohexane); Perfluoro(isopropylcyclohexane)

Database IDs

• CAS Number: 423-02-9
• PubChem SID: 162084463
• PubChem CID: 10138769

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7824574
• LogD (pH = 7.4): 5.7824574
• Log P: 5.7824574
• Molar Refractivity: 42.5602 cm^3
• Polarizability: 17.268389 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 124-125°C/749mm

Safety Information

• Storage Warning: Harmful/Irritant