tert-butyl N-{2-[(4,4,4-trifluoro-3-oxobut-1-en-1-yl)amino]ethyl}carbamate

• ChemBase ID: 95218
• Molecular Formular: C11H17F3N2O3
• Molecular Mass: 282.2594896
• Monoisotopic Mass: 282.11912707
• SMILES: O(C(=O)NCCN/C=C/C(=O)C(F)(F)F)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCN/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C11H17F3N2O3/c1-10(2,3)19-9(18)16-7-6-15-5-4-8(17)11(12,13)14/h4-5,15H,6-7H2,1-3H3,(H,16,18)
• InChIKey: ZIHAONQXHBMXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[(4,4,4-trifluoro-3-oxobut-1-en-1-yl)amino]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[(4,4,4-trifluoro-3-oxobut-1-en-1-yl)amino]ethyl}carbamate
• Synonyms: tert-butyl N-{2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]ethyl}carbamate

Database IDs

• MDL Number: MFCD00728723
• PubChem SID: 162081868
• PubChem CID: 5709087

CALCULATED PROPERTIES

• Acid pKa: 13.335236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8936291
• LogD (pH = 7.4): 1.8949842
• Log P: 1.895002
• Molar Refractivity: 63.0853 cm^3
• Polarizability: 23.396616 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true