2-(4-fluorophenyl)-2-(piperazin-1-yl)ethan-1-ol dihydrochloride

• ChemBase ID: 274153
• Molecular Formular: C12H19Cl2FN2O
• Molecular Mass: 297.1964632
• Monoisotopic Mass: 296.08584682
• SMILES: N1(C(c2ccc(cc2)F)CO)CCNCC1.Cl.Cl
• Canonical SMILES: OCC(c1ccc(cc1)F)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H17FN2O.2ClH/c13-11-3-1-10(2-4-11)12(9-16)15-7-5-14-6-8-15;;/h1-4,12,14,16H,5-9H2;2*1H
• InChIKey: XVUHATOVNGBXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-(piperazin-1-yl)ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-(piperazin-1-yl)ethanol dihydrochloride
• Synonyms: 2-(4-fluorophenyl)-2-(piperazin-1-yl)ethan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD18785617
• PubChem SID: 164330063
• PubChem CID: 54593044

CALCULATED PROPERTIES

• Acid pKa: 15.024462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2431974
• LogD (pH = 7.4): -0.92351735
• Log P: 0.8910812
• Molar Refractivity: 61.535 cm^3
• Polarizability: 23.971771 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.173

Product Information

• Purity: 95%