1-(3,5-difluorophenyl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 252252
• Molecular Formular: C8H5F5O
• Molecular Mass: 212.116716
• Monoisotopic Mass: 212.02605588
• SMILES: C(C(c1cc(cc(c1)F)F)O)(F)(F)F
• Canonical SMILES: Fc1cc(cc(c1)F)C(C(F)(F)F)O
• InChI: InChI=1S/C8H5F5O/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3,7,14H
• InChIKey: TWRIUQYQEJEUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(3,5-difluorophenyl)-2,2,2-trifluoroethanol
• Synonyms: 1-(3,5-difluorophenyl)-2,2,2-trifluoroethanol

Database IDs

• MDL Number: MFCD08444242
• PubChem SID: 164308162
• PubChem CID: 16227133

CALCULATED PROPERTIES

• Acid pKa: 10.527964
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.506159
• LogD (pH = 7.4): 2.5058403
• Log P: 2.5061631
• Molar Refractivity: 38.427 cm^3
• Polarizability: 13.886565 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%