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

• ChemBase ID: 100125
• Molecular Formular: C11H7F4NO
• Molecular Mass: 245.1729928
• Monoisotopic Mass: 245.04637673
• SMILES: n1c(cc(c2c1ccc(c2F)C)O)C(F)(F)F
• Canonical SMILES: Cc1ccc2c(c1F)c(O)cc(n2)C(F)(F)F
• InChI: InChI=1S/C11H7F4NO/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: KVKSLOAFYIGFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094482
• PubChem SID: 162086501
• PubChem CID: 2774493

CALCULATED PROPERTIES

• Acid pKa: 9.8975115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7471387
• LogD (pH = 7.4): 3.7458057
• Log P: 3.7471573
• Molar Refractivity: 52.8195 cm^3
• Polarizability: 20.171911 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant