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

• ChemBase ID: 100584
• Molecular Formular: C10H4BrClF3N
• Molecular Mass: 310.4976696
• Monoisotopic Mass: 308.91677347
• SMILES: n1c(c(cc2cccc(c12)Br)C(F)(F)F)Cl
• Canonical SMILES: Clc1nc2c(Br)cccc2cc1C(F)(F)F
• InChI: InChI=1S/C10H4BrClF3N/c11-7-3-1-2-5-4-6(10(13,14)15)9(12)16-8(5)7/h1-4H
• InChIKey: XIMJDZWUOBWZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2-chloro-3-(trifluoromethyl)quinoline
• IUPAC Traditional name: 8-bromo-2-chloro-3-(trifluoromethyl)quinoline
• Synonyms: 8-Bromo-2-chloro-3-(trifluoromethyl)quinoline

Database IDs

• MDL Number: MFCD08741358
• PubChem SID: 162086936
• PubChem CID: 11012366

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.601723
• LogD (pH = 7.4): 4.601723
• Log P: 4.601723
• Molar Refractivity: 59.4419 cm^3
• Polarizability: 23.010885 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true