3-{[2-(trifluoromethoxy)phenyl]methyl}piperazin-2-one

• ChemBase ID: 808453
• Molecular Formular: C12H13F3N2O2
• Molecular Mass: 274.2390296
• Monoisotopic Mass: 274.09291233
• SMILES: C1(=O)C(NCCN1)Cc1c(cccc1)OC(F)(F)F
• Canonical SMILES: O=C1NCCNC1Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)19-10-4-2-1-3-8(10)7-9-11(18)17-6-5-16-9/h1-4,9,16H,5-7H2,(H,17,18)
• InChIKey: YYXMRVOGTHQMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.201539
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.97258765
• LogD (pH = 7.4): 2.1080651
• Log P: 2.1865156
• Molar Refractivity: 57.7111 cm^3
• Polarizability: 23.446722 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%