tert-butyl (2S,5S)-2,5-bis(2,2,2-trifluoroethyl)piperazine-1-carboxylate

• ChemBase ID: 806086
• Molecular Formular: C13H20F6N2O2
• Molecular Mass: 350.3005192
• Monoisotopic Mass: 350.14289721
• SMILES: [C@@H]1(CN[C@H](CN1C(=O)OC(C)(C)C)CC(F)(F)F)CC(F)(F)F
• Canonical SMILES: O=C(N1C[C@@H](NC[C@@H]1CC(F)(F)F)CC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C13H20F6N2O2/c1-11(2,3)23-10(22)21-7-8(4-12(14,15)16)20-6-9(21)5-13(17,18)19/h8-9,20H,4-7H2,1-3H3/t8-,9-/m0/s1
• InChIKey: TVGSLOLGQPGSLD-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S,5S)-2,5-bis(2,2,2-trifluoroethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S,5S)-2,5-bis(2,2,2-trifluoroethyl)piperazine-1-carboxylate
• Synonyms: (2S,5S)-2,5-BIS-(2,2,2-TRIFLUORO-ETHYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0082356
• LogD (pH = 7.4): 2.4115396
• Log P: 2.5757184
• Molar Refractivity: 69.5881 cm^3
• Polarizability: 26.46227 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%