3-bromo-4-chloro-2-(trifluoromethyl)quinoline

• ChemBase ID: 94010
• Molecular Formular: C10H4BrClF3N
• Molecular Mass: 310.4976696
• Monoisotopic Mass: 308.91677347
• SMILES: n1c(c(c(c2ccccc12)Cl)Br)C(F)(F)F
• Canonical SMILES: Brc1c(Cl)c2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C10H4BrClF3N/c11-7-8(12)5-3-1-2-4-6(5)16-9(7)10(13,14)15/h1-4H
• InChIKey: NIZYLEKJSBTGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03407379
• PubChem SID: 162080665
• PubChem CID: 2782906

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7673965
• LogD (pH = 7.4): 4.7673965
• Log P: 4.7673965
• Molar Refractivity: 58.0086 cm^3
• Polarizability: 22.971224 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant