4-methyl-6-(trifluoromethoxy)quinolin-2-ol

• ChemBase ID: 804507
• Molecular Formular: C11H8F3NO2
• Molecular Mass: 243.1819296
• Monoisotopic Mass: 243.05071316
• SMILES: c1cc2c(cc1OC(F)(F)F)c(cc(n2)O)C
• Canonical SMILES: Oc1cc(C)c2c(n1)ccc(c2)OC(F)(F)F
• InChI: InChI=1S/C11H8F3NO2/c1-6-4-10(16)15-9-3-2-7(5-8(6)9)17-11(12,13)14/h2-5H,1H3,(H,15,16)
• InChIKey: PWUHCZBWCXAAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(trifluoromethoxy)quinolin-2-ol
• IUPAC Traditional name: 4-methyl-6-(trifluoromethoxy)quinolin-2-ol
• Synonyms: 4-METHYL-6-(TRIFLUOROMETHOXY)QUINOLIN-2-OL

Database IDs

• CAS Number: 952443-82-2

CALCULATED PROPERTIES

• Acid pKa: 12.03159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.365695
• LogD (pH = 7.4): 4.3663077
• Log P: 4.366326
• Molar Refractivity: 50.3852 cm^3
• Polarizability: 21.10172 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%