3-[3-(trifluoromethoxy)phenyl]piperazin-2-one

• ChemBase ID: 808292
• Molecular Formular: C11H11F3N2O2
• Molecular Mass: 260.2124496
• Monoisotopic Mass: 260.07726226
• SMILES: C1(=O)C(NCCN1)c1cc(ccc1)OC(F)(F)F
• Canonical SMILES: O=C1NCCNC1c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C11H11F3N2O2/c12-11(13,14)18-8-3-1-2-7(6-8)9-10(17)16-5-4-15-9/h1-3,6,9,15H,4-5H2,(H,16,17)
• InChIKey: NBRMEOIYOIHBDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethoxy)phenyl]piperazin-2-one
• IUPAC Traditional name: 3-[3-(trifluoromethoxy)phenyl]piperazin-2-one
• Synonyms: 3-(3-TRIFLUOROMETHOXY-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 11.972616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0750144
• LogD (pH = 7.4): 1.8671228
• Log P: 1.8978543
• Molar Refractivity: 52.9561 cm^3
• Polarizability: 21.64299 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%