(2S,5S)-2,5-bis(2,2,2-trifluoroethyl)piperazine

• ChemBase ID: 806113
• Molecular Formular: C8H12F6N2
• Molecular Mass: 250.1846992
• Monoisotopic Mass: 250.09046771
• SMILES: [C@@H]1(CN[C@H](CN1)CC(F)(F)F)CC(F)(F)F
• Canonical SMILES: FC(C[C@@H]1NC[C@@H](NC1)CC(F)(F)F)(F)F
• InChI: InChI=1S/C8H12F6N2/c9-7(10,11)1-5-3-16-6(4-15-5)2-8(12,13)14/h5-6,15-16H,1-4H2/t5-,6-/m0/s1
• InChIKey: JLMFSQPVBLVTNH-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S)-2,5-bis(2,2,2-trifluoroethyl)piperazine
• IUPAC Traditional name: (2S,5S)-2,5-bis(2,2,2-trifluoroethyl)piperazine
• Synonyms: (2S,5S)-2,5-BIS-(2,2,2-TRIFLUORO-ETHYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7058295
• LogD (pH = 7.4): -0.01331247
• Log P: 1.3321617
• Molar Refractivity: 44.593 cm^3
• Polarizability: 16.953932 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%