(3S)-3-(2,2,2-trifluoroethyl)piperazin-2-one

• ChemBase ID: 808150
• Molecular Formular: C6H9F3N2O
• Molecular Mass: 182.1436696
• Monoisotopic Mass: 182.06669758
• SMILES: C1(=O)[C@@H](NCCN1)CC(F)(F)F
• Canonical SMILES: FC(C[C@@H]1NCCNC1=O)(F)F
• InChI: InChI=1S/C6H9F3N2O/c7-6(8,9)3-4-5(12)11-2-1-10-4/h4,10H,1-3H2,(H,11,12)/t4-/m0/s1
• InChIKey: CXBPUPPVBUBBKP-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(2,2,2-trifluoroethyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-(2,2,2-trifluoroethyl)piperazin-2-one
• Synonyms: (S)-3-(2,2,2-TRIFLUORO-ETHYL)-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 1240585-73-2

CALCULATED PROPERTIES

• Acid pKa: 10.981808
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9925621
• LogD (pH = 7.4): -0.28404084
• Log P: -0.25206432
• Molar Refractivity: 35.1751 cm^3
• Polarizability: 13.401015 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%