3-(4-fluorophenyl)-1-methylpiperazine-2,5-dione

• ChemBase ID: 116852
• Molecular Formular: C11H11FN2O2
• Molecular Mass: 222.2156432
• Monoisotopic Mass: 222.08045582
• SMILES: C1(=O)N(CC(=O)NC1c1ccc(cc1)F)C
• Canonical SMILES: CN1CC(=O)NC(C1=O)c1ccc(cc1)F
• InChI: InChI=1S/C11H11FN2O2/c1-14-6-9(15)13-10(11(14)16)7-2-4-8(12)5-3-7/h2-5,10H,6H2,1H3,(H,13,15)
• InChIKey: NGMKEZKBVVTLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-methylpiperazine-2,5-dione
• IUPAC Traditional name: 3-(4-fluorophenyl)-1-methylpiperazine-2,5-dione
• Synonyms: 3-(4-fluorophenyl)-1-methylpiperazine-2,5-dione

Database IDs

• MDL Number: MFCD16631754
• PubChem SID: 162102263
• PubChem CID: 45496525

CALCULATED PROPERTIES

• Acid pKa: 9.886062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09222511
• LogD (pH = 7.4): 0.09098678
• Log P: 0.09224093
• Molar Refractivity: 55.078 cm^3
• Polarizability: 20.96693 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.451

Product Information

• Purity: 95+%