1,1,2,3,3,4,5,5,6-nonafluoro-2-(pentafluoroethyl)-4,6-bis(trifluoromethyl)cyclohexane

• ChemBase ID: 97719
• Molecular Formular: C10F20
• Molecular Mass: 500.075064
• Monoisotopic Mass: 499.9680644
• SMILES: FC1(C(C(C(C(C1(C(F)(F)F)F)(F)F)(F)C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)F)F
• Canonical SMILES: FC(C(C1(F)C(F)(F)C(F)(C(F)(F)F)C(C(C1(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10F20/c11-1(7(20,21)10(28,29)30)4(14,15)2(12,8(22,23)24)6(18,19)3(13,5(1,16)17)9(25,26)27
• InChIKey: OPBDICCMIAULLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,3,3,4,5,5,6-nonafluoro-2-(pentafluoroethyl)-4,6-bis(trifluoromethyl)cyclohexane
• IUPAC Traditional name: 1,1,2,3,3,4,5,5,6-nonafluoro-2-(pentafluoroethyl)-4,6-bis(trifluoromethyl)cyclohexane
• Synonyms: 2,4-Bis(trifluoromethyl)-1,1,2,3,3,4,5,5,6-nonafluoro-6-(pentafluoroethyl)cyclohexane; Perfluoro(1,3-dimethyl-5-ethylcyclohexane)

Database IDs

• MDL Number: MFCD04972337
• PubChem SID: 162084282
• PubChem CID: 2778370

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.221436
• LogD (pH = 7.4): 6.221436
• Log P: 6.221436
• Molar Refractivity: 47.5023 cm^3
• Polarizability: 19.188665 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 144-146°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant