4-azido-2,3,5,6-tetrafluorobenzamide

• ChemBase ID: 161048
• Molecular Formular: C7H2F4N4O
• Molecular Mass: 234.1105928
• Monoisotopic Mass: 234.01647358
• SMILES: c1(c(c(c(c(c1F)C(=O)N)F)F)N=[N+]=[N-])F
• Canonical SMILES: [N-]=[N+]=Nc1c(F)c(F)c(c(c1F)F)C(=O)N
• InChI: InChI=1S/C7H2F4N4O/c8-2-1(7(12)16)3(9)5(11)6(4(2)10)14-15-13/h(H2,12,16)
• InChIKey: CRAAAVAALQAHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azido-2,3,5,6-tetrafluorobenzamide
• IUPAC Traditional name: 4-azido-2,3,5,6-tetrafluorobenzamide
• Synonyms: 4-Azido-2,3,5,6-tetrafluoro-benzamide; 4-Azido-2,3,5,6-tetrafluorobenzamide

Database IDs

• CAS Number: 122616-98-2
• PubChem SID: 162255183
• PubChem CID: 4564900

CALCULATED PROPERTIES

• Acid pKa: 10.165038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7010262
• LogD (pH = 7.4): 1.701682
• Log P: 1.8150635
• Molar Refractivity: 46.2896 cm^3
• Polarizability: 15.025548 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: White Solid
• Melting Point: 160-162°C