7-(trifluoromethyl)bicyclo[4.1.0]heptan-2-ol

• ChemBase ID: 282067
• Molecular Formular: C8H11F3O
• Molecular Mass: 180.1675496
• Monoisotopic Mass: 180.07619963
• SMILES: C1(C2C1CCCC2O)C(F)(F)F
• Canonical SMILES: OC1CCCC2C1C2C(F)(F)F
• InChI: InChI=1S/C8H11F3O/c9-8(10,11)7-4-2-1-3-5(12)6(4)7/h4-7,12H,1-3H2
• InChIKey: DWJWMRFZTXIIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)bicyclo[4.1.0]heptan-2-ol
• IUPAC Traditional name: 7-(trifluoromethyl)bicyclo[4.1.0]heptan-2-ol
• Synonyms: 7-(trifluoromethyl)bicyclo[4.1.0]heptan-2-ol

Database IDs

• MDL Number: MFCD16990722
• PubChem SID: 180667598
• PubChem CID: 50990650

CALCULATED PROPERTIES

• Acid pKa: 14.916384
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5887042
• LogD (pH = 7.4): 1.5887042
• Log P: 1.5887042
• Molar Refractivity: 37.299 cm^3
• Polarizability: 14.106377 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.195

Product Information

• Purity: 95%