2-(3-fluorophenyl)-2-(piperazin-1-yl)ethan-1-ol dihydrochloride

• ChemBase ID: 273929
• Molecular Formular: C12H19Cl2FN2O
• Molecular Mass: 297.1964632
• Monoisotopic Mass: 296.08584682
• SMILES: N1(C(c2cc(F)ccc2)CO)CCNCC1.Cl.Cl
• Canonical SMILES: OCC(c1cccc(c1)F)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H17FN2O.2ClH/c13-11-3-1-2-10(8-11)12(9-16)15-6-4-14-5-7-15;;/h1-3,8,12,14,16H,4-7,9H2;2*1H
• InChIKey: RLNTZZFQQORWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-2-(piperazin-1-yl)ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-(3-fluorophenyl)-2-(piperazin-1-yl)ethanol dihydrochloride
• Synonyms: 2-(3-fluorophenyl)-2-(piperazin-1-yl)ethan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD18785578
• PubChem SID: 164329839
• PubChem CID: 54592975

CALCULATED PROPERTIES

• Acid pKa: 14.987083
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2423618
• LogD (pH = 7.4): -0.92297286
• Log P: 0.8910812
• Molar Refractivity: 61.535 cm^3
• Polarizability: 23.971754 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.173

Product Information

• Purity: 95%