tert-butyl 2-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

• ChemBase ID: 806796
• Molecular Formular: C11H19F3N2O2
• Molecular Mass: 268.2759696
• Monoisotopic Mass: 268.13986252
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)CC(F)(F)F
• Canonical SMILES: O=C(N1CCNCC1CC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-5-4-15-7-8(16)6-11(12,13)14/h8,15H,4-7H2,1-3H3
• InChIKey: QDJQPSDQSUMFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8775403
• LogD (pH = 7.4): 0.8645071
• Log P: 1.5025492
• Molar Refractivity: 60.016 cm^3
• Polarizability: 23.115452 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%