3-bromo-2-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 94014
• Molecular Formular: C10H5BrF3NO
• Molecular Mass: 292.0520096
• Monoisotopic Mass: 290.95066045
• SMILES: n1c(c(c(c2ccccc12)O)Br)C(F)(F)F
• Canonical SMILES: Brc1c(O)c2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C10H5BrF3NO/c11-7-8(16)5-3-1-2-4-6(5)15-9(7)10(12,13)14/h1-4H,(H,15,16)
• InChIKey: SOBOSNAIPXNQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 3-bromo-2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 3-Bromo-4-hydroxy-2-(trifluoromethyl)quinoline

Database IDs

• MDL Number: MFCD03407378
• PubChem SID: 162080669
• PubChem CID: 2782909

CALCULATED PROPERTIES

• Acid pKa: 9.049799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8596666
• LogD (pH = 7.4): 3.8503716
• Log P: 3.8597865
• Molar Refractivity: 55.1847 cm^3
• Polarizability: 21.669474 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant