1-(2,2,2-trifluoroethyl)piperazin-2-one

• ChemBase ID: 808101
• Molecular Formular: C6H9F3N2O
• Molecular Mass: 182.1436696
• Monoisotopic Mass: 182.06669758
• SMILES: C1(=O)CNCCN1CC(F)(F)F
• Canonical SMILES: O=C1CNCCN1CC(F)(F)F
• InChI: InChI=1S/C6H9F3N2O/c7-6(8,9)4-11-2-1-10-3-5(11)12/h10H,1-4H2
• InChIKey: MNFSDWBHKIHKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)piperazin-2-one
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)piperazin-2-one
• Synonyms: 1-(2,2,2-TRIFLUORO-ETHYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8461354
• LogD (pH = 7.4): -0.45178908
• Log P: -0.29091436
• Molar Refractivity: 35.8747 cm^3
• Polarizability: 13.401365 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%