3-(2-bromo-4-chloro-3,5-dimethylphenoxy)piperidine hydrochloride

• ChemBase ID: 46866
• Molecular Formular: C13H18BrCl2NO
• Molecular Mass: 355.09812
• Monoisotopic Mass: 352.99488156
• SMILES: c1(c(c(cc(c1Cl)C)OC1CNCCC1)Br)C.Cl
• Canonical SMILES: Cc1cc(OC2CCCNC2)c(c(c1Cl)C)Br.Cl
• InChI: InChI=1S/C13H17BrClNO.ClH/c1-8-6-11(12(14)9(2)13(8)15)17-10-4-3-5-16-7-10;/h6,10,16H,3-5,7H2,1-2H3;1H
• InChIKey: UYKHBCMVXSPWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-chloro-3,5-dimethylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-chloro-3,5-dimethylphenoxy)piperidine hydrochloride
• Synonyms: 3-(2-Bromo-4-chloro-3,5-dimethylphenoxy)-piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560753
• PubChem SID: 162051629
• PubChem CID: 53409190

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1540396
• LogD (pH = 7.4): 2.3010507
• Log P: 4.3163757
• Molar Refractivity: 74.9668 cm^3
• Polarizability: 29.195375 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false