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

• ChemBase ID: 116851
• Molecular Formular: C11H11FN2O2
• Molecular Mass: 222.2156432
• Monoisotopic Mass: 222.08045582
• SMILES: C1(=O)N(CC(=O)NC1c1cc(F)ccc1)C
• Canonical SMILES: O=C1CN(C)C(=O)C(N1)c1cccc(c1)F
• InChI: InChI=1S/C11H11FN2O2/c1-14-6-9(15)13-10(11(14)16)7-3-2-4-8(12)5-7/h2-5,10H,6H2,1H3,(H,13,15)
• InChIKey: BBMWSDMTZNKTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631753
• PubChem SID: 162101746
• PubChem CID: 45496524

CALCULATED PROPERTIES

• Acid pKa: 9.885204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09222508
• LogD (pH = 7.4): 0.09098431
• Log P: 0.09224093
• Molar Refractivity: 55.078 cm^3
• Polarizability: 20.966913 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.488

Product Information

• Purity: 95+%