3-(2,5-dichlorophenoxymethyl)piperidine

• ChemBase ID: 20672
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: c1(cc(ccc1Cl)Cl)OCC1CNCCC1
• Canonical SMILES: Clc1ccc(c(c1)OCC1CCCNC1)Cl
• InChI: InChI=1S/C12H15Cl2NO/c13-10-3-4-11(14)12(6-10)16-8-9-2-1-5-15-7-9/h3-4,6,9,15H,1-2,5,7-8H2
• InChIKey: GGTVHIXACSWDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dichlorophenoxymethyl)piperidine
• IUPAC Traditional name: 3-(2,5-dichlorophenoxymethyl)piperidine
• Synonyms: 3-[(2,5-Dichlorophenoxy)methyl]piperidine

Database IDs

• MDL Number: MFCD08687532
• PubChem SID: 160983979
• PubChem CID: 45075318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.052307624
• LogD (pH = 7.4): 0.60527986
• Log P: 3.1695795
• Molar Refractivity: 67.0064 cm^3
• Polarizability: 26.61671 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