4-bromo-3-(trifluoromethyl)quinoline

• ChemBase ID: 100542
• Molecular Formular: C10H5BrF3N
• Molecular Mass: 276.0526096
• Monoisotopic Mass: 274.95574583
• SMILES: n1cc(c(c2ccccc12)Br)C(F)(F)F
• Canonical SMILES: Brc1c2ccccc2ncc1C(F)(F)F
• InChI: InChI=1S/C10H5BrF3N/c11-9-6-3-1-2-4-8(6)15-5-7(9)10(12,13)14/h1-5H
• InChIKey: UCQJHOZLNFXSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-bromo-3-(trifluoromethyl)quinoline
• Synonyms: 4-Bromo-3-(trifluoromethyl)quinoline 97%

Database IDs

• MDL Number: MFCD08458128
• PubChem SID: 162087377
• PubChem CID: 10956752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7772367
• LogD (pH = 7.4): 3.7774982
• Log P: 3.7775016
• Molar Refractivity: 53.5758 cm^3
• Polarizability: 20.942997 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant