3-[2-(2-fluorophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46444
• Molecular Formular: C13H19ClFNO
• Molecular Mass: 259.7474632
• Monoisotopic Mass: 259.11392013
• SMILES: N1CC(CCOc2c(F)cccc2)CCC1.Cl
• Canonical SMILES: Fc1ccccc1OCCC1CCCNC1.Cl
• InChI: InChI=1S/C13H18FNO.ClH/c14-12-5-1-2-6-13(12)16-9-7-11-4-3-8-15-10-11;/h1-2,5-6,11,15H,3-4,7-10H2;1H
• InChIKey: QKTHKUCETCYILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-fluorophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(2-fluorophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 3-[2-(2-Fluorophenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560331
• PubChem SID: 162051207
• PubChem CID: 56830050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7271181
• LogD (pH = 7.4): -0.351068
• Log P: 2.507204
• Molar Refractivity: 62.313 cm^3
• Polarizability: 24.34323 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