1-[3-(4-fluorophenoxy)propyl]piperazine dihydrochloride

• ChemBase ID: 99879
• Molecular Formular: C13H21Cl2FN2O
• Molecular Mass: 311.2230432
• Monoisotopic Mass: 310.10149688
• SMILES: N1(CCNCC1)CCCOc1ccc(cc1)F.Cl.Cl
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H19FN2O.2ClH/c14-12-2-4-13(5-3-12)17-11-1-8-16-9-6-15-7-10-16;;/h2-5,15H,1,6-11H2;2*1H
• InChIKey: VMRGSSVEEBFOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenoxy)propyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[3-(4-fluorophenoxy)propyl]piperazine dihydrochloride
• Synonyms: 1-[3-(4-Fluorophenoxy)propyl]piperazine dihydrochloride 97%

Database IDs

• MDL Number: MFCD03428570
• PubChem SID: 162086126
• PubChem CID: 2759060

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7321091
• LogD (pH = 7.4): -0.38638213
• Log P: 1.5009524
• Molar Refractivity: 66.3775 cm^3
• Polarizability: 25.870914 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-214°C

Safety Information

• Storage Warning: Irritant