7-bromo-2-(trifluoromethyl)quinoline

• ChemBase ID: 806378
• Molecular Formular: C10H5BrF3N
• Molecular Mass: 276.0526096
• Monoisotopic Mass: 274.95574583
• SMILES: c1(cc2c(cc1)ccc(n2)C(F)(F)F)Br
• Canonical SMILES: Brc1ccc2c(c1)nc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H5BrF3N/c11-7-3-1-6-2-4-9(10(12,13)14)15-8(6)5-7/h1-5H
• InChIKey: UUNVOMGLLKLGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 7-bromo-2-(trifluoromethyl)quinoline
• Synonyms: 7-BROMO-2-TRIFLUOROMETHYLQUINOLINE

Database IDs

• CAS Number: 176722-72-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.16335
• LogD (pH = 7.4): 4.163352
• Log P: 4.163352
• Molar Refractivity: 53.2038 cm^3
• Polarizability: 20.941256 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%