2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46457
• Molecular Formular: C13H18BrCl2NO
• Molecular Mass: 355.09812
• Monoisotopic Mass: 352.99488156
• SMILES: c1(cc(ccc1OCCC1NCCCC1)Br)Cl.Cl
• Canonical SMILES: Brc1ccc(c(c1)Cl)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C13H17BrClNO.ClH/c14-10-4-5-13(12(15)9-10)17-8-6-11-3-1-2-7-16-11;/h4-5,9,11,16H,1-3,6-8H2;1H
• InChIKey: VHXWUXAUKOSEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 2-[2-(4-Bromo-2-chlorophenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560344
• PubChem SID: 162051220
• PubChem CID: 56830071

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5685267
• LogD (pH = 7.4): 1.1614295
• Log P: 3.7940614
• Molar Refractivity: 74.3508 cm^3
• Polarizability: 29.35693 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false