tert-butyl N-(4-azido-2,3,5,6-tetrafluorophenyl)carbamate

• ChemBase ID: 163188
• Molecular Formular: C11H10F4N4O2
• Molecular Mass: 306.2163128
• Monoisotopic Mass: 306.07398846
• SMILES: c1(c(c(c(c(c1F)F)N=[N+]=[N-])F)F)NC(=O)OC(C)(C)C
• Canonical SMILES: [N-]=[N+]=Nc1c(F)c(F)c(c(c1F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H10F4N4O2/c1-11(2,3)21-10(20)17-8-4(12)6(14)9(18-19-16)7(15)5(8)13/h1-3H3,(H,17,20)
• InChIKey: QHWSSUUXMVEFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-azido-2,3,5,6-tetrafluorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-azido-2,3,5,6-tetrafluorophenyl)carbamate
• Synonyms: (4-Azido-2,3,5,6-tetrafluorophenyl)carbamic Acid 1,1-Dimethylethyl Ester; 4-Azido-N-(tert-butoxycarbonyl)-2,3,5,6-tetrafluoroaniline; 4-(N-tert-Butoxycarbonylamino)tetrafluorophenylazide

Database IDs

• CAS Number: 294187-76-1
• PubChem SID: 162257323
• PubChem CID: 10542659

CALCULATED PROPERTIES

• Acid pKa: 11.195562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7613378
• LogD (pH = 7.4): 3.7612727
• Log P: 3.8753843
• Molar Refractivity: 67.5034 cm^3
• Polarizability: 23.0208 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Brown Solid
• Melting Point: 77-80°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B690295

A protected photoaffinity reagent.

REFERENCES

• Chehade, K.A. and Spielmann, H.P.: J. Org. Chem., 65, 4949 (2000)