4-(2-bromo-4-fluorophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 47304
• Molecular Formular: C12H16BrClFNO
• Molecular Mass: 324.6169432
• Monoisotopic Mass: 323.00878204
• SMILES: c1(cc(ccc1OCC1CCNCC1)F)Br.Cl
• Canonical SMILES: Fc1ccc(c(c1)Br)OCC1CCNCC1.Cl
• InChI: InChI=1S/C12H15BrFNO.ClH/c13-11-7-10(14)1-2-12(11)16-8-9-3-5-15-6-4-9;/h1-2,7,9,15H,3-6,8H2;1H
• InChIKey: KTPIZXYCASXYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561174
• PubChem SID: 162052067
• PubChem CID: 56831153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40003282
• LogD (pH = 7.4): 0.060737964
• Log P: 2.831388
• Molar Refractivity: 65.3348 cm^3
• Polarizability: 25.36094 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false