1-(4-fluorophenyl)-2-(trifluoromethoxy)ethan-1-ol

• ChemBase ID: 277212
• Molecular Formular: C9H8F4O2
• Molecular Mass: 224.1522328
• Monoisotopic Mass: 224.04604238
• SMILES: C(OCC(c1ccc(cc1)F)O)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C(COC(F)(F)F)O
• InChI: InChI=1S/C9H8F4O2/c10-7-3-1-6(2-4-7)8(14)5-15-9(11,12)13/h1-4,8,14H,5H2
• InChIKey: NOBKRZNWSFNPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-(trifluoromethoxy)ethan-1-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-(trifluoromethoxy)ethanol
• Synonyms: 1-(4-fluorophenyl)-2-(trifluoromethoxy)ethan-1-ol

Database IDs

• MDL Number: MFCD19686362
• PubChem SID: 164333122
• PubChem CID: 54594551

CALCULATED PROPERTIES

• Acid pKa: 13.64123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9501724
• LogD (pH = 7.4): 2.9501722
• Log P: 2.9501724
• Molar Refractivity: 40.4111 cm^3
• Polarizability: 16.497267 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%