3-{[2-(4-fluorophenyl)ethoxy]methyl}piperidine

• ChemBase ID: 15387
• Molecular Formular: C14H20FNO
• Molecular Mass: 237.3131032
• Monoisotopic Mass: 237.15289249
• SMILES: N1CC(COCCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCOCC1CCCNC1
• InChI: InChI=1S/C14H20FNO/c15-14-5-3-12(4-6-14)7-9-17-11-13-2-1-8-16-10-13/h3-6,13,16H,1-2,7-11H2
• InChIKey: YEKSLRBDUOFOKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-fluorophenyl)ethoxy]methyl}piperidine
• IUPAC Traditional name: 3-{[2-(4-fluorophenyl)ethoxy]methyl}piperidine
• Synonyms: 3-{[(4-Fluorophenethyl)oxy]methyl}piperidine

Database IDs

• MDL Number: MFCD06247629
• PubChem SID: 160978694
• PubChem CID: 45074936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.80293083
• LogD (pH = 7.4): -0.28799036
• Log P: 2.4263012
• Molar Refractivity: 67.4721 cm^3
• Polarizability: 26.120462 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false