1-[5-bromo-6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine hydrobromide

• ChemBase ID: 53865
• Molecular Formular: C10H11Br2ClF3N3
• Molecular Mass: 425.4706496
• Monoisotopic Mass: 422.89603371
• SMILES: N1CCN(c2nc(c(c(c2)C(F)(F)F)Br)Cl)CC1.Br
• Canonical SMILES: Brc1c(Cl)nc(cc1C(F)(F)F)N1CCNCC1.Br
• InChI: InChI=1S/C10H10BrClF3N3.BrH/c11-8-6(10(13,14)15)5-7(17-9(8)12)18-3-1-16-2-4-18;/h5,16H,1-4H2;1H
• InChIKey: RAAMWTYXMBGXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-bromo-6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine hydrobromide
• IUPAC Traditional name: 1-[5-bromo-6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine hydrobromide
• Synonyms: 1'-(5-Bromo-6-chloro-4-(trifluoromethyl)pyridin-2-yl)piperazine hydrobromide

Database IDs

• MDL Number: MFCD11052384
• PubChem SID: 162058628
• PubChem CID: 50998855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44300067
• LogD (pH = 7.4): 2.02038
• Log P: 3.3929694
• Molar Refractivity: 68.8612 cm^3
• Polarizability: 25.061298 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%