tetrafluorobenzene-1,3-dicarboxamide

• ChemBase ID: 98829
• Molecular Formular: C8H4F4N2O2
• Molecular Mass: 236.1231728
• Monoisotopic Mass: 236.02089026
• SMILES: NC(=O)c1c(c(c(c(c1F)C(=O)N)F)F)F
• Canonical SMILES: Fc1c(F)c(C(=O)N)c(c(c1F)C(=O)N)F
• InChI: InChI=1S/C8H4F4N2O2/c9-3-1(7(13)15)4(10)6(12)5(11)2(3)8(14)16/h(H2,13,15)(H2,14,16)
• InChIKey: JDNPZWSPPAVPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobenzene-1,3-dicarboxamide
• IUPAC Traditional name: tetrafluorobenzene-1,3-dicarboxamide
• Synonyms: 2,4,5,6-Tetrafluorobenzene-1,3-dicarboxamide; Tetrafluoroisophthalamide

Database IDs

• PubChem SID: 162105237
• PubChem CID: 11172398

CALCULATED PROPERTIES

• Acid pKa: 10.061886
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24534477
• LogD (pH = 7.4): 0.24617651
• Log P: 0.24533415
• Molar Refractivity: 45.0804 cm^3
• Polarizability: 15.570187 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant