1,3-dimethyl-2-(pentafluoroethyl)cyclohexane

• ChemBase ID: 97380
• Molecular Formular: C10H15F5
• Molecular Mass: 230.218116
• Monoisotopic Mass: 230.10939158
• SMILES: FC(C(C1C(CCCC1C)C)(F)F)(F)F
• Canonical SMILES: CC1CCCC(C1C(C(F)(F)F)(F)F)C
• InChI: InChI=1S/C10H15F5/c1-6-4-3-5-7(2)8(6)9(11,12)10(13,14)15/h6-8H,3-5H2,1-2H3
• InChIKey: SBISJDQLAJADKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2-(pentafluoroethyl)cyclohexane
• IUPAC Traditional name: 1,3-dimethyl-2-(pentafluoroethyl)cyclohexane
• Synonyms: Perfluoroethyldimethylcyclohexane

Database IDs

• MDL Number: MFCD03094252
• PubChem SID: 162083990
• PubChem CID: 44717528

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4012346
• LogD (pH = 7.4): 4.4012346
• Log P: 4.4012346
• Molar Refractivity: 46.9845 cm^3
• Polarizability: 17.4806 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Irritant