4-bromo-6-methyl-2-(trifluoromethyl)quinoline

• ChemBase ID: 291408
• Molecular Formular: C11H7BrF3N
• Molecular Mass: 290.0791896
• Monoisotopic Mass: 288.97139589
• SMILES: FC(c1nc2ccc(C)cc2c(Br)c1)(F)F
• Canonical SMILES: Cc1ccc2c(c1)c(Br)cc(n2)C(F)(F)F
• InChI: InChI=1S/C11H7BrF3N/c1-6-2-3-9-7(4-6)8(12)5-10(16-9)11(13,14)15/h2-5H,1H3
• InChIKey: RUXCDQBNYFVNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-methyl-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-bromo-6-methyl-2-(trifluoromethyl)quinoline
• Synonyms: 4-Bromo-6-methyl-2-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 18706-27-9
• MDL Number: MFCD11855862
• PubChem SID: 180676939
• PubChem CID: 46739192

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.676772
• LogD (pH = 7.4): 4.676773
• Log P: 4.676773
• Molar Refractivity: 58.245 cm^3
• Polarizability: 22.66781 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%