1,3,5-tris(trifluoromethyl)cyclohexane

• ChemBase ID: 280172
• Molecular Formular: C9H9F9
• Molecular Mass: 288.1533888
• Monoisotopic Mass: 288.05605427
• SMILES: C(C1CC(C(F)(F)F)CC(C(F)(F)F)C1)(F)(F)F
• Canonical SMILES: FC(C1CC(CC(C1)C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H9F9/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18/h4-6H,1-3H2
• InChIKey: OPZMJQBYGLKBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tris(trifluoromethyl)cyclohexane
• IUPAC Traditional name: 1,3,5-tris(trifluoromethyl)cyclohexane
• Synonyms: 1,3,5-tris(trifluoromethyl)cyclohexane

Database IDs

• MDL Number: MFCD09040797
• PubChem SID: 180665703
• PubChem CID: 15182428

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.360352
• LogD (pH = 7.4): 4.360352
• Log P: 4.360352
• Molar Refractivity: 43.8255 cm^3
• Polarizability: 15.900686 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.733

Product Information

• Purity: 95%