2-{1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol dihydrochloride

• ChemBase ID: 54821
• Molecular Formular: C13H21Cl2FN2O
• Molecular Mass: 311.2230432
• Monoisotopic Mass: 310.10149688
• SMILES: C1CN(C(CN1)CCO)Cc1ccc(cc1)F.Cl.Cl
• Canonical SMILES: OCCC1CNCCN1Cc1ccc(cc1)F.Cl.Cl
• InChI: InChI=1S/C13H19FN2O.2ClH/c14-12-3-1-11(2-4-12)10-16-7-6-15-9-13(16)5-8-17;;/h1-4,13,15,17H,5-10H2;2*1H
• InChIKey: ABSSLSBQEPXMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol dihydrochloride
• Synonyms: 2-[1-(4-Fluorobenzyl)-2-piperazinyl]ethanol dihydrochloride

Database IDs

• MDL Number: MFCD18800411
• PubChem SID: 162059584
• PubChem CID: 50938280

CALCULATED PROPERTIES

• Acid pKa: 15.921757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1604855
• LogD (pH = 7.4): -0.72099876
• Log P: 0.951041
• Molar Refractivity: 66.4004 cm^3
• Polarizability: 25.811165 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false