2-[[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methyl-amino]ethyl 4-nitrobenzoate

Systemtic Name: 2-[[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methyl-amino]ethyl 4-nitrobenzoate Openeye Name: 2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methyl-amino]ethyl 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid 2-[[3-chloro-5-(trifluoromethyl)-2-pyridin-1-iumyl]-methylamino]ethyl ester IUPAC Name: 2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]ethyl 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid 2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methyl-amino]ethyl ester Formula: C16H14ClF3N3O4+ MolecularWeight: 404.74827

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C=C(C=[NH+]2)C(F)(F)F)Cl

Isomeric SMILES

CN(CCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C=C(C=[NH+]2)C(F)(F)F)Cl

InChI

InChI=1S/C16H13ClF3N3O4/c1-22(14-13(17)8-11(9-21-14)16(18,19)20)6-7-27-15(24)10-2-4-12(5-3-10)23(25)26/h2-5,8-9H,6-7H2,1H3/p+1