tert-butyl 4-[(1E)-2,2,2-trifluoro-1-(hydroxyimino)ethyl]piperidine-1-carboxylate

• ChemBase ID: 64020
• Molecular Formular: C12H19F3N2O3
• Molecular Mass: 296.2860696
• Monoisotopic Mass: 296.13477714
• SMILES: C(=O)(N1CCC(/C(=N\O)/C(F)(F)F)CC1)OC(C)(C)C
• Canonical SMILES: O/N=C(/C(F)(F)F)\C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19F3N2O3/c1-11(2,3)20-10(18)17-6-4-8(5-7-17)9(16-19)12(13,14)15/h8,19H,4-7H2,1-3H3/b16-9+
• InChIKey: BEDQXXYBOFAGNO-CXUHLZMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(1E)-2,2,2-trifluoro-1-(hydroxyimino)ethyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(1E)-2,2,2-trifluoro-1-(hydroxyimino)ethyl]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(2,2,2-Trifluoro-1-(hydroxyimino)-ethyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1313739-03-5
• MDL Number: MFCD17015048
• PubChem SID: 162029759
• PubChem CID: 49760083

CALCULATED PROPERTIES

• Acid pKa: -4.1753917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25885123
• LogD (pH = 7.4): 0.25846532
• Log P: 1.2814893
• Molar Refractivity: 66.4534 cm^3
• Polarizability: 24.947334 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%