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

• ChemBase ID: 55150
• Molecular Formular: C11H14ClFN2O
• Molecular Mass: 244.6930632
• Monoisotopic Mass: 244.07786898
• SMILES: C1CN(C(=O)CN1)Cc1ccccc1F.Cl
• Canonical SMILES: O=C1CNCCN1Cc1ccccc1F.Cl
• InChI: InChI=1S/C11H13FN2O.ClH/c12-10-4-2-1-3-9(10)8-14-6-5-13-7-11(14)15;/h1-4,13H,5-8H2;1H
• InChIKey: YKWRKTYPUSZHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]piperazin-2-one hydrochloride
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]piperazin-2-one hydrochloride
• Synonyms: 1-(2-Fluorobenzyl)piperazin-2-one hydrochloride

Database IDs

• CAS Number: 893747-85-8
• MDL Number: MFCD11502895
• PubChem SID: 162059913
• PubChem CID: 45595307

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9335191
• LogD (pH = 7.4): 0.46046424
• Log P: 0.62116444
• Molar Refractivity: 55.2536 cm^3
• Polarizability: 21.212225 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false