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

• ChemBase ID: 255450
• Molecular Formular: C12H17Cl2FN2O
• Molecular Mass: 295.1805832
• Monoisotopic Mass: 294.07019675
• SMILES: C(=O)(CN1CCNCC1)c1ccc(cc1)F.Cl.Cl
• Canonical SMILES: O=C(c1ccc(cc1)F)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H15FN2O.2ClH/c13-11-3-1-10(2-4-11)12(16)9-15-7-5-14-6-8-15;;/h1-4,14H,5-9H2;2*1H
• InChIKey: IWVYXWLVGIXMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-(piperazin-1-yl)ethanone dihydrochloride
• Synonyms: 1-(4-fluorophenyl)-2-piperazin-1-ylethanone dihydrochloride

Database IDs

• MDL Number: MFCD09971581
• PubChem SID: 164311360
• PubChem CID: 42933716

CALCULATED PROPERTIES

• Acid pKa: 17.077997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.059264
• LogD (pH = 7.4): -0.67926586
• Log P: 1.0291654
• Molar Refractivity: 60.8616 cm^3
• Polarizability: 23.409683 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.391

Product Information

• Purity: 95%