2-{2-[(4-fluorophenyl)methoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46393
• Molecular Formular: C14H21ClFNO
• Molecular Mass: 273.7740432
• Monoisotopic Mass: 273.1295702
• SMILES: N1C(CCOCc2ccc(F)cc2)CCCC1.Cl
• Canonical SMILES: Fc1ccc(cc1)COCCC1CCCCN1.Cl
• InChI: InChI=1S/C14H20FNO.ClH/c15-13-6-4-12(5-7-13)11-17-10-8-14-3-1-2-9-16-14;/h4-7,14,16H,1-3,8-11H2;1H
• InChIKey: ZYGVTTCZYOABSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-fluorophenyl)methoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 2-{2-[(4-fluorophenyl)methoxy]ethyl}piperidine hydrochloride
• Synonyms: 2-{2-[(4-Fluorobenzyl)oxy]ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560280
• PubChem SID: 162051156
• PubChem CID: 56829956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.63415074
• LogD (pH = 7.4): -0.177201
• Log P: 2.597414
• Molar Refractivity: 67.2435 cm^3
• Polarizability: 26.193415 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