3-{[(2-fluorophenyl)methoxy]methyl}piperidine hydrochloride

• ChemBase ID: 47120
• Molecular Formular: C13H19ClFNO
• Molecular Mass: 259.7474632
• Monoisotopic Mass: 259.11392013
• SMILES: c1(c(F)cccc1)COCC1CNCCC1.Cl
• Canonical SMILES: Fc1ccccc1COCC1CCCNC1.Cl
• InChI: InChI=1S/C13H18FNO.ClH/c14-13-6-2-1-5-12(13)10-16-9-11-4-3-7-15-8-11;/h1-2,5-6,11,15H,3-4,7-10H2;1H
• InChIKey: RRJIXGIZPPIBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-fluorophenyl)methoxy]methyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{[(2-fluorophenyl)methoxy]methyl}piperidine hydrochloride
• Synonyms: 3-{[(2-Fluorobenzyl)oxy]methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561003
• PubChem SID: 162051883
• PubChem CID: 56831008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0915917
• LogD (pH = 7.4): -0.57664365
• Log P: 2.1376402
• Molar Refractivity: 62.7171 cm^3
• Polarizability: 24.352932 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