3-(4-chloro-2-fluorophenoxymethyl)piperidine

• ChemBase ID: 20734
• Molecular Formular: C12H15ClFNO
• Molecular Mass: 243.7050032
• Monoisotopic Mass: 243.08262001
• SMILES: c1(cc(ccc1OCC1CNCCC1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)OCC1CCCNC1
• InChI: InChI=1S/C12H15ClFNO/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h3-4,6,9,15H,1-2,5,7-8H2
• InChIKey: BPTMSWAKKHHNQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-fluorophenoxymethyl)piperidine
• IUPAC Traditional name: 3-(4-chloro-2-fluorophenoxymethyl)piperidine
• Synonyms: 4-Chloro-2-fluorophenyl 3-piperidinylmethyl ether

Database IDs

• MDL Number: MFCD08687335
• PubChem SID: 160984041
• PubChem CID: 24902396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.51365036
• LogD (pH = 7.4): 0.14393742
• Log P: 2.708237
• Molar Refractivity: 62.418 cm^3
• Polarizability: 24.401297 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