(3R)-3-(2,3-difluorophenyl)piperazin-2-one

• ChemBase ID: 808309
• Molecular Formular: C10H10F2N2O
• Molecular Mass: 212.1960064
• Monoisotopic Mass: 212.07611939
• SMILES: C1(=O)[C@H](NCCN1)c1c(c(ccc1)F)F
• Canonical SMILES: Fc1c([C@H]2NCCNC2=O)cccc1F
• InChI: InChI=1S/C10H10F2N2O/c11-7-3-1-2-6(8(7)12)9-10(15)14-5-4-13-9/h1-3,9,13H,4-5H2,(H,14,15)/t9-/m1/s1
• InChIKey: XDKLFCGDNYIYAZ-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(2,3-difluorophenyl)piperazin-2-one
• IUPAC Traditional name: (3R)-3-(2,3-difluorophenyl)piperazin-2-one
• Synonyms: (R)-3-(2,3-DIFLUORO-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 11.778074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.45392516
• LogD (pH = 7.4): 0.74650246
• Log P: 0.7521466
• Molar Refractivity: 50.3186 cm^3
• Polarizability: 19.143164 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%