3-(1,4-diazepan-4-ium-1-ylcarbonyl)-2,5,6-tris(fluoranyl)phenolate

Systemtic Name: 3-(1,4-diazepan-4-ium-1-ylcarbonyl)-2,5,6-tris(fluoranyl)phenolate Openeye Name: 3-(1,4-diazepan-4-ium-1-carbonyl)-2,5,6-trifluoro-phenolate CAS Name: 3-[1,4-diazepan-4-ium-1-yl(oxo)methyl]-2,5,6-trifluorophenolate IUPAC Name: 3-(1,4-diazepan-4-ium-1-carbonyl)-2,5,6-trifluorophenolate Traditional Name: 3-(1,4-diazepan-4-ium-1-carbonyl)-2,5,6-trifluoro-phenolate Formula: C12H13F3N2O2 MolecularWeight: 274.23903

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH2+]CCN(C1)C(=O)C2=CC(=C(C(=C2F)[O-])F)F

Isomeric SMILES

C1C[NH2+]CCN(C1)C(=O)C2=CC(=C(C(=C2F)[O-])F)F

InChI

InChI=1S/C12H13F3N2O2/c13-8-6-7(9(14)11(18)10(8)15)12(19)17-4-1-2-16-3-5-17/h6,16,18H,1-5H2