tert-butyl N-[(N'-hydroxycarbamimidoyl)[2-(trifluoromethoxy)phenyl]methyl]carbamate

• ChemBase ID: 273407
• Molecular Formular: C14H18F3N3O4
• Molecular Mass: 349.3056296
• Monoisotopic Mass: 349.12494073
• SMILES: C(c1c(OC(F)(F)F)cccc1)(/C(=N/O)/N)NC(=O)OC(C)(C)C
• Canonical SMILES: O/N=C(/C(c1ccccc1OC(F)(F)F)NC(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(21)19-10(11(18)20-22)8-6-4-5-7-9(8)23-14(15,16)17/h4-7,10,22H,1-3H3,(H2,18,20)(H,19,21)
• InChIKey: QPHDBLHAVOQTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(N'-hydroxycarbamimidoyl)[2-(trifluoromethoxy)phenyl]methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(N'-hydroxycarbamimidoyl)[2-(trifluoromethoxy)phenyl]methyl]carbamate
• Synonyms: tert-butyl N-[(N'-hydroxycarbamimidoyl)[2-(trifluoromethoxy)phenyl]methyl]carbamate

Database IDs

• MDL Number: MFCD18483334
• PubChem SID: 164329317
• PubChem CID: 54592831

CALCULATED PROPERTIES

• Acid pKa: 8.933268
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9673648
• LogD (pH = 7.4): 2.959039
• Log P: 2.9718666
• Molar Refractivity: 74.0706 cm^3
• Polarizability: 29.711462 Å^3
• Polar Surface Area: 106.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.078

Product Information

• Purity: 95%