(3R)-3-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-2-one

• ChemBase ID: 808461
• Molecular Formular: C12H13F3N2O2
• Molecular Mass: 274.2390296
• Monoisotopic Mass: 274.09291233
• SMILES: C1(=O)[C@H](NCCN1)Cc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)C[C@H]1NCCNC1=O)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)19-9-3-1-8(2-4-9)7-10-11(18)17-6-5-16-10/h1-4,10,16H,5-7H2,(H,17,18)/t10-/m1/s1
• InChIKey: NBDCGQOGDNZJNF-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: (3R)-3-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-2-one
• Synonyms: (R)-3-(4-TRIFLUOROMETHOXY-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 12.200847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8212731
• LogD (pH = 7.4): 2.0769365
• Log P: 2.1865156
• Molar Refractivity: 57.7111 cm^3
• Polarizability: 23.446583 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%