5-(2,3-difluorophenyl)piperazin-2-one

• ChemBase ID: 801362
• Molecular Formular: C10H10F2N2O
• Molecular Mass: 212.1960064
• Monoisotopic Mass: 212.07611939
• SMILES: C1(=O)CNC(CN1)c1c(c(ccc1)F)F
• Canonical SMILES: Fc1c(C2CNC(=O)CN2)cccc1F
• InChI: InChI=1S/C10H10F2N2O/c11-7-3-1-2-6(10(7)12)8-4-14-9(15)5-13-8/h1-3,8,13H,4-5H2,(H,14,15)
• InChIKey: AKDNHBCYBGUCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-difluorophenyl)piperazin-2-one
• IUPAC Traditional name: 5-(2,3-difluorophenyl)piperazin-2-one
• Synonyms: 5-(2,3-DIFLUOROPHENYL)PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 12.253201
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.29720238
• LogD (pH = 7.4): 0.59435034
• Log P: 0.5999574
• Molar Refractivity: 50.2435 cm^3
• Polarizability: 19.144209 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%