2-methyl-7-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 815880
• Molecular Formular: C11H8F3NO
• Molecular Mass: 227.1825296
• Monoisotopic Mass: 227.05579854
• SMILES: c1(cc2c(cc1)c(cc(n2)C)O)C(F)(F)F
• Canonical SMILES: Cc1cc(O)c2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H8F3NO/c1-6-4-10(16)8-3-2-7(11(12,13)14)5-9(8)15-6/h2-5H,1H3,(H,15,16)
• InChIKey: IIABTAZQWRTZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 2-methyl-7-(trifluoromethyl)quinolin-4-ol
• Synonyms: 4-HYDROXY-2-METHYL-7-TRIFLUOROMETHYLQUINOLINE

Database IDs

• CAS Number: 15912-66-0

CALCULATED PROPERTIES

• Acid pKa: 10.733562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8359501
• LogD (pH = 7.4): 2.8363478
• Log P: 2.8365538
• Molar Refractivity: 52.5254 cm^3
• Polarizability: 20.33629 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%