1,3-bis[(2-fluorophenyl)methyl]piperazin-2-one hydrochloride

• ChemBase ID: 55139
• Molecular Formular: C18H19ClF2N2O
• Molecular Mass: 352.8060664
• Monoisotopic Mass: 352.11539736
• SMILES: C1CN(C(=O)C(N1)Cc1ccccc1F)Cc1ccccc1F.Cl
• Canonical SMILES: O=C1C(NCCN1Cc1ccccc1F)Cc1ccccc1F.Cl
• InChI: InChI=1S/C18H18F2N2O.ClH/c19-15-7-3-1-5-13(15)11-17-18(23)22(10-9-21-17)12-14-6-2-4-8-16(14)20;/h1-8,17,21H,9-12H2;1H
• InChIKey: KAAZTZRRCFYDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(2-fluorophenyl)methyl]piperazin-2-one hydrochloride
• IUPAC Traditional name: 1,3-bis[(2-fluorophenyl)methyl]piperazin-2-one hydrochloride
• Synonyms: 1,3-Bis(2-fluorobenzyl)piperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD13248660
• PubChem SID: 162059902
• PubChem CID: 56773484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8076205
• LogD (pH = 7.4): 2.9170792
• Log P: 2.988957
• Molar Refractivity: 84.5829 cm^3
• Polarizability: 32.301155 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false