1,1,1-trifluoro-3-methyl-3-phenylbutan-2-ol

• ChemBase ID: 246215
• Molecular Formular: C11H13F3O
• Molecular Mass: 218.2155296
• Monoisotopic Mass: 218.0918497
• SMILES: C(C(C(c1ccccc1)(C)C)O)(F)(F)F
• Canonical SMILES: OC(C(c1ccccc1)(C)C)C(F)(F)F
• InChI: InChI=1S/C11H13F3O/c1-10(2,9(15)11(12,13)14)8-6-4-3-5-7-8/h3-7,9,15H,1-2H3
• InChIKey: XZILUZJKXAMLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-methyl-3-phenylbutan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-methyl-3-phenylbutan-2-ol
• Synonyms: 1,1,1-trifluoro-3-methyl-3-phenylbutan-2-ol

Database IDs

• MDL Number: MFCD21781470
• PubChem SID: 164302125
• PubChem CID: 66466095

CALCULATED PROPERTIES

• Acid pKa: 11.062575
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.252393
• LogD (pH = 7.4): 3.2522998
• Log P: 3.2523942
• Molar Refractivity: 51.6189 cm^3
• Polarizability: 19.338062 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.704

Product Information

• Purity: 95%