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

• ChemBase ID: 46735
• Molecular Formular: C13H18BrClFNO
• Molecular Mass: 338.6435232
• Monoisotopic Mass: 337.0244321
• SMILES: c1(cc(ccc1OCCC1CCNCC1)Br)F.Cl
• Canonical SMILES: Brc1ccc(c(c1)F)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C13H17BrFNO.ClH/c14-11-1-2-13(12(15)9-11)17-8-5-10-3-6-16-7-4-10;/h1-2,9-10,16H,3-8H2;1H
• InChIKey: QJMNEAUAJAOPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560622
• PubChem SID: 162051498
• PubChem CID: 56830456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03358276
• LogD (pH = 7.4): 0.42280722
• Log P: 3.198003
• Molar Refractivity: 70.0128 cm^3
• Polarizability: 27.170391 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