5-chloro-6-methyl-2-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 100124
• Molecular Formular: C11H7ClF3NO
• Molecular Mass: 261.6275896
• Monoisotopic Mass: 261.01682619
• SMILES: n1c(cc(c2c1ccc(c2Cl)C)O)C(F)(F)F
• Canonical SMILES: Cc1ccc2c(c1Cl)c(O)cc(n2)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3NO/c1-5-2-3-6-9(10(5)12)7(17)4-8(16-6)11(13,14)15/h2-4H,1H3,(H,16,17)
• InChIKey: GWZHFJYJFNEVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-methyl-2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 5-chloro-6-methyl-2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 5-Chloro-4-hydroxy-6-methyl-2-(trifluoromethyl)quinoline 97%

Database IDs

• MDL Number: MFCD01862063
• PubChem SID: 162087346
• PubChem CID: 2773787

CALCULATED PROPERTIES

• Acid pKa: 10.183637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2084904
• LogD (pH = 7.4): 4.2077994
• Log P: 4.2085
• Molar Refractivity: 57.4079 cm^3
• Polarizability: 22.319874 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant