5-bromo-8-(trifluoromethoxy)quinoline

• ChemBase ID: 797106
• Molecular Formular: C10H5BrF3NO
• Molecular Mass: 292.0520096
• Monoisotopic Mass: 290.95066045
• SMILES: c1c(c2c(c(c1)Br)cccn2)OC(F)(F)F
• Canonical SMILES: Brc1ccc(c2c1cccn2)OC(F)(F)F
• InChI: InChI=1S/C10H5BrF3NO/c11-7-3-4-8(16-10(12,13)14)9-6(7)2-1-5-15-9/h1-5H
• InChIKey: WOLINLSINJUVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-8-(trifluoromethoxy)quinoline
• IUPAC Traditional name: 5-bromo-8-(trifluoromethoxy)quinoline
• Synonyms: 5-BroMo-8-(trifluoroMethoxy)quinoline

Database IDs

• CAS Number: 1065074-23-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3306656
• LogD (pH = 7.4): 4.3307633
• Log P: 4.330765
• Molar Refractivity: 50.6724 cm^3
• Polarizability: 21.740143 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%