6-(2,2,2-trifluoroethyl)bicyclo[3.1.0]hexan-6-ol

• ChemBase ID: 245659
• Molecular Formular: C8H11F3O
• Molecular Mass: 180.1675496
• Monoisotopic Mass: 180.07619963
• SMILES: C1(C2C1CCC2)(CC(F)(F)F)O
• Canonical SMILES: FC(CC1(O)C2C1CCC2)(F)F
• InChI: InChI=1S/C8H11F3O/c9-8(10,11)4-7(12)5-2-1-3-6(5)7/h5-6,12H,1-4H2
• InChIKey: VMQQIDUFHDDRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethyl)bicyclo[3.1.0]hexan-6-ol
• IUPAC Traditional name: 6-(2,2,2-trifluoroethyl)bicyclo[3.1.0]hexan-6-ol
• Synonyms: 6-(2,2,2-trifluoroethyl)bicyclo[3.1.0]hexan-6-ol

Database IDs

• MDL Number: MFCD21851149
• PubChem SID: 164301569
• PubChem CID: 71683250

CALCULATED PROPERTIES

• Acid pKa: 14.260149
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4465859
• LogD (pH = 7.4): 1.4465859
• Log P: 1.4465859
• Molar Refractivity: 37.006 cm^3
• Polarizability: 14.10632 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.225

Product Information

• Purity: 95%