1-cyclopropyl-2,2,2-trifluoro-1-phenylethan-1-ol

• ChemBase ID: 244591
• Molecular Formular: C11H11F3O
• Molecular Mass: 216.1996496
• Monoisotopic Mass: 216.07619963
• SMILES: C(C(C1CC1)(c1ccccc1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)(c1ccccc1)C1CC1
• InChI: InChI=1S/C11H11F3O/c12-11(13,14)10(15,9-6-7-9)8-4-2-1-3-5-8/h1-5,9,15H,6-7H2
• InChIKey: KRHLCHSAMBEJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2,2,2-trifluoro-1-phenylethan-1-ol
• IUPAC Traditional name: 1-cyclopropyl-2,2,2-trifluoro-1-phenylethanol
• Synonyms: 1-cyclopropyl-2,2,2-trifluoro-1-phenylethan-1-ol

Database IDs

• MDL Number: MFCD16068029
• PubChem SID: 164300501
• PubChem CID: 14388170

CALCULATED PROPERTIES

• Acid pKa: 10.519568
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9251013
• LogD (pH = 7.4): 2.924776
• Log P: 2.9251053
• Molar Refractivity: 49.8258 cm^3
• Polarizability: 18.710537 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%