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

• ChemBase ID: 808439
• Molecular Formular: C12H13F3N2O
• Molecular Mass: 258.2396296
• Monoisotopic Mass: 258.09799771
• SMILES: C1(=O)[C@@H](NCCN1)Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C1NCCN[C@H]1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O/c13-12(14,15)9-3-1-2-8(6-9)7-10-11(18)17-5-4-16-10/h1-3,6,10,16H,4-5,7H2,(H,17,18)/t10-/m0/s1
• InChIKey: YBZBBKSKHDJWRK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.344894
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.30741292
• LogD (pH = 7.4): 1.5329628
• Log P: 1.6332524
• Molar Refractivity: 60.6145 cm^3
• Polarizability: 22.671553 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%