(3S)-3-{[3,5-bis(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase ID: 802560
• Molecular Formular: C13H12F6N2O
• Molecular Mass: 326.2375992
• Monoisotopic Mass: 326.08538233
• SMILES: C1(=O)[C@@H](NCCN1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(C[C@@H]2NCCNC2=O)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C13H12F6N2O/c14-12(15,16)8-3-7(4-9(6-8)13(17,18)19)5-10-11(22)21-2-1-20-10/h3-4,6,10,20H,1-2,5H2,(H,21,22)/t10-/m0/s1
• InChIKey: MJEYPLAGQWTCAP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[3,5-bis(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: (3S)-3-{[3,5-bis(trifluoromethyl)phenyl]methyl}piperazin-2-one
• Synonyms: (S)-3-(3,5-BIS-TRIFLUOROMETHYL-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 10.901309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2514825
• LogD (pH = 7.4): 2.4049065
• Log P: 2.511101
• Molar Refractivity: 66.5882 cm^3
• Polarizability: 24.184614 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%