3-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46736
• Molecular Formular: C13H18BrClFNO
• Molecular Mass: 338.6435232
• Monoisotopic Mass: 337.0244321
• SMILES: c1(cc(ccc1OCCC1CNCCC1)Br)F.Cl
• Canonical SMILES: Brc1ccc(c(c1)F)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C13H17BrFNO.ClH/c14-11-3-4-13(12(15)8-11)17-7-5-10-2-1-6-16-9-10;/h3-4,8,10,16H,1-2,5-7,9H2;1H
• InChIKey: XWWBOOUOTDFZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 3-[2-(4-Bromo-2-fluorophenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560623
• PubChem SID: 162051499
• PubChem CID: 56830458

CALCULATED PROPERTIES

• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.041634556
• LogD (pH = 7.4): 0.41768464
• Log P: 3.2759566
• Molar Refractivity: 69.9358 cm^3
• Polarizability: 27.170391 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false