tert-butyl 4-[2-(trifluoroacetamido)ethyl]piperazine-1-carboxylate

• ChemBase ID: 801309
• Molecular Formular: C13H22F3N3O3
• Molecular Mass: 325.3272896
• Monoisotopic Mass: 325.16132624
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)CCNC(=O)C(F)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)CCNC(=O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C13H22F3N3O3/c1-12(2,3)22-11(21)19-8-6-18(7-9-19)5-4-17-10(20)13(14,15)16/h4-9H2,1-3H3,(H,17,20)
• InChIKey: QNYUTDIKTODKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(trifluoroacetamido)ethyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(trifluoroacetamido)ethyl]piperazine-1-carboxylate
• Synonyms: 1-BOC-4-[2-(2,2,2-TRIFLUOROACETYLAMINO)ETHYL]PIPERAZINE

Database IDs

• CAS Number: 1108149-22-9

CALCULATED PROPERTIES

• Acid pKa: 6.3274026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.733867
• LogD (pH = 7.4): 0.27622807
• Log P: 0.7223396
• Molar Refractivity: 74.1424 cm^3
• Polarizability: 28.078781 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%