[3,5-bis(trifluoromethoxy)phenyl]methanol

• ChemBase ID: 180046
• Molecular Formular: C9H6F6O3
• Molecular Mass: 276.1325592
• Monoisotopic Mass: 276.02211337
• SMILES: C(c1cc(cc(c1)OC(F)(F)F)OC(F)(F)F)O
• Canonical SMILES: OCc1cc(cc(c1)OC(F)(F)F)OC(F)(F)F
• InChI: InChI=1S/C9H6F6O3/c10-8(11,12)17-6-1-5(4-16)2-7(3-6)18-9(13,14)15/h1-3,16H,4H2
• InChIKey: QYGQPWWIBDHPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(trifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [3,5-bis(trifluoromethoxy)phenyl]methanol
• Synonyms: 3,5-Bis(Trifluoromethoxy)benzyl alcohol

Database IDs

• CAS Number: 1121586-22-8
• PubChem SID: 164235956
• PubChem CID: 53484250

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.068119
• LogD (pH = 7.4): 4.068119
• Log P: 4.068119
• Molar Refractivity: 39.0145 cm^3
• Acid pKa: 14.770075
• H Acceptors: 3
• H Donor: 1
• Polarizability: 17.323448 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true