2-(trifluoromethyl)quinoline-5,8-diol

• ChemBase ID: 796290
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: c1c(c2c(c(c1)O)ccc(n2)C(F)(F)F)O
• Canonical SMILES: Oc1ccc(c2c1nc(cc2)C(F)(F)F)O
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)8-4-1-5-6(15)2-3-7(16)9(5)14-8/h1-4,15-16H
• InChIKey: JOUKLKBSYSRSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)quinoline-5,8-diol
• IUPAC Traditional name: 2-(trifluoromethyl)quinoline-5,8-diol
• Synonyms: 2-(TrifluoroMethyl)quinoline-5,8-diol

Database IDs

• CAS Number: 41192-41-0

CALCULATED PROPERTIES

• Acid pKa: 8.305958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7867231
• LogD (pH = 7.4): 2.7368128
• Log P: 2.7874687
• Molar Refractivity: 49.5428 cm^3
• Polarizability: 19.292603 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%