tert-butyl 1-(4-azanyl-2-fluoranyl-phenyl)-1,4-diazepan-1-ium-1-carboxylate

Systemtic Name: tert-butyl 1-(4-azanyl-2-fluoranyl-phenyl)-1,4-diazepan-1-ium-1-carboxylate Openeye Name: tert-butyl 1-(4-amino-2-fluoro-phenyl)-1,4-diazepan-1-ium-1-carboxylate CAS Name: 1-(4-amino-2-fluorophenyl)-1,4-diazepan-1-ium-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-(4-amino-2-fluorophenyl)-1,4-diazepan-1-ium-1-carboxylate Traditional Name: 1-(4-amino-2-fluoro-phenyl)-1,4-diazepan-1-ium-1-carboxylic acid tert-butyl ester Formula: C16H25FN3O2+ MolecularWeight: 310.387003

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(CCCNCC1)C2=C(C=C(C=C2)N)F

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(CCCNCC1)C2=C(C=C(C=C2)N)F

InChI

InChI=1S/C16H25FN3O2/c1-16(2,3)22-15(21)20(9-4-7-19-8-10-20)14-6-5-12(18)11-13(14)17/h5-6,11,19H,4,7-10,18H2,1-3H3/q+1