1-cyclopentyl-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 236142
• Molecular Formular: C7H11F3O
• Molecular Mass: 168.1568496
• Monoisotopic Mass: 168.07619963
• SMILES: C(C(C1CCCC1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C1CCCC1
• InChI: InChI=1S/C7H11F3O/c8-7(9,10)6(11)5-3-1-2-4-5/h5-6,11H,1-4H2
• InChIKey: FVHGYKGHTHSHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-cyclopentyl-2,2,2-trifluoroethanol
• Synonyms: 1-cyclopentyl-2,2,2-trifluoroethan-1-ol

Database IDs

• MDL Number: MFCD16669023
• PubChem SID: 164292052
• PubChem CID: 62070207

CALCULATED PROPERTIES

• Acid pKa: 11.263895
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1660001
• LogD (pH = 7.4): 2.1659415
• Log P: 2.1660008
• Molar Refractivity: 34.5256 cm^3
• Polarizability: 13.003102 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.9

Product Information

• Purity: 95%