tert-butyl 4-(trifluoroacetamido)piperazine-1-carboxylate

• ChemBase ID: 63720
• Molecular Formular: C11H18F3N3O3
• Molecular Mass: 297.2741296
• Monoisotopic Mass: 297.13002611
• SMILES: C1N(C(=O)OC(C)(C)C)CCN(NC(=O)C(F)(F)F)C1
• Canonical SMILES: O=C(N1CCN(CC1)NC(=O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C11H18F3N3O3/c1-10(2,3)20-9(19)16-4-6-17(7-5-16)15-8(18)11(12,13)14/h4-7H2,1-3H3,(H,15,18)
• InChIKey: KMLCPJYNACWWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(trifluoroacetamido)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(trifluoroacetamido)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2,2,2-trifluoroacetamido)piperazine-1-carboxylate

Database IDs

• CAS Number: 1198286-22-4
• MDL Number: MFCD12912661
• PubChem SID: 162029459
• PubChem CID: 49760366

CALCULATED PROPERTIES

• Acid pKa: 7.2657866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71206367
• LogD (pH = 7.4): 0.4080065
• Log P: 0.71859944
• Molar Refractivity: 64.32 cm^3
• Polarizability: 24.400751 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%