8-(trifluoromethoxy)quinolin-4-ol

• ChemBase ID: 265693
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: c12c(c(ccn2)O)cccc1OC(F)(F)F
• Canonical SMILES: Oc1ccnc2c1cccc2OC(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)16-8-3-1-2-6-7(15)4-5-14-9(6)8/h1-5H,(H,14,15)
• InChIKey: AMUUZJLMLDZNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethoxy)quinolin-4-ol
• IUPAC Traditional name: 8-(trifluoromethoxy)quinolin-4-ol
• Synonyms: 8-(trifluoromethoxy)quinolin-4-ol

Database IDs

• MDL Number: MFCD03407893
• PubChem SID: 164321603
• PubChem CID: 43531983

CALCULATED PROPERTIES

• Acid pKa: 10.660591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2584107
• LogD (pH = 7.4): 3.258212
• Log P: 3.2584467
• Molar Refractivity: 45.0305 cm^3
• Polarizability: 19.369915 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.74

Product Information

• Purity: 95%