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

• ChemBase ID: 20746
• Molecular Formular: C13H18FNO
• Molecular Mass: 223.2865232
• Monoisotopic Mass: 223.13724242
• SMILES: N1CCC(COCc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)COCC1CCNCC1
• InChI: InChI=1S/C13H18FNO/c14-13-3-1-2-12(8-13)10-16-9-11-4-6-15-7-5-11/h1-3,8,11,15H,4-7,9-10H2
• InChIKey: VRKGBKBAFZCMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-fluorophenyl)methoxy]methyl}piperidine
• IUPAC Traditional name: 4-{[(3-fluorophenyl)methoxy]methyl}piperidine
• Synonyms: 4-{[(3-Fluorobenzyl)oxy]methyl}piperidine

Database IDs

• CAS Number: 946725-20-8
• MDL Number: MFCD08687803
• PubChem SID: 160984053
• PubChem CID: 26190994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1353381
• LogD (pH = 7.4): -0.67458344
• Log P: 2.0960834
• Molar Refractivity: 62.8159 cm^3
• Polarizability: 24.353107 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