1-[3-(trifluoromethoxy)phenyl]piperazin-2-one

• ChemBase ID: 808132
• Molecular Formular: C11H11F3N2O2
• Molecular Mass: 260.2124496
• Monoisotopic Mass: 260.07726226
• SMILES: C1(=O)CNCCN1c1cc(ccc1)OC(F)(F)F
• Canonical SMILES: O=C1CNCCN1c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C11H11F3N2O2/c12-11(13,14)18-9-3-1-2-8(6-9)16-5-4-15-7-10(16)17/h1-3,6,15H,4-5,7H2
• InChIKey: XJFWLJGWEYXTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
• IUPAC Traditional name: 1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
• Synonyms: 1-(3-TRIFLUOROMETHOXY-PHENYL)-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 215649-79-9

CALCULATED PROPERTIES

• Acid pKa: 17.622168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6322503
• LogD (pH = 7.4): 1.7661875
• Log P: 1.8430594
• Molar Refractivity: 53.2725 cm^3
• Polarizability: 21.63612 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%