8-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 100229
• Molecular Formular: C11H5F6NO2
• Molecular Mass: 297.1533192
• Monoisotopic Mass: 297.02244773
• SMILES: n1c(cc(c2c1c(ccc2)OC(F)(F)F)O)C(F)(F)F
• Canonical SMILES: Oc1cc(nc2c1cccc2OC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6NO2/c12-10(13,14)8-4-6(19)5-2-1-3-7(9(5)18-8)20-11(15,16)17/h1-4H,(H,18,19)
• InChIKey: NPILHDIBEBFVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 8-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 4-Hydroxy-8-(trifluoromethoxy)-2-(trifluoromethyl)quinoline 97%

Database IDs

• MDL Number: MFCD00174226
• PubChem SID: 162086637
• PubChem CID: 2775107

CALCULATED PROPERTIES

• Acid pKa: 10.401316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.52214
• LogD (pH = 7.4): 4.521721
• Log P: 4.5221457
• Molar Refractivity: 50.6322 cm^3
• Polarizability: 20.92594 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-111°C

Safety Information

• Storage Warning: Irritant