6-bromo-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline

• ChemBase ID: 100392
• Molecular Formular: C14H13BrF3N3
• Molecular Mass: 360.1723296
• Monoisotopic Mass: 359.02449409
• SMILES: N1(c2cc(nc3c2cc(cc3)Br)C(F)(F)F)CCNCC1
• Canonical SMILES: FC(c1cc(N2CCNCC2)c2c(n1)ccc(c2)Br)(F)F
• InChI: InChI=1S/C14H13BrF3N3/c15-9-1-2-11-10(7-9)12(21-5-3-19-4-6-21)8-13(20-11)14(16,17)18/h1-2,7-8,19H,3-6H2
• InChIKey: NMODVQMGKQKWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 6-bromo-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• Synonyms: 1-[6-Bromo-2-(trifluoromethyl)quinol-4-yl]piperazine 97%

Database IDs

• MDL Number: MFCD03094522
• PubChem SID: 162086463
• PubChem CID: 2773422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7503791
• LogD (pH = 7.4): 2.3005638
• Log P: 3.7354674
• Molar Refractivity: 78.3878 cm^3
• Polarizability: 30.138535 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant