aluminum 2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylate

Systemtic Name: aluminum 2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylate Openeye Name: aluminum 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate CAS Name: aluminum 2-[3-(trifluoromethyl)anilino]-3-pyridinecarboxylate IUPAC Name: aluminum 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate Traditional Name: aluminum 2-[3-(trifluoromethyl)anilino]nicotinate Formula: C39H24AlF9N6O6 MolecularWeight: 870.611627

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)[O-])C(F)(F)F.C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)[O-])C(F)(F)F.C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)[O-])C(F)(F)F.[Al+3]

Isomeric SMILES

C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)[O-])C(F)(F)F.C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)[O-])C(F)(F)F.C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)[O-])C(F)(F)F.[Al+3]

InChI

InChI=1S/3C13H9F3N2O2.Al/c3*14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;/h3*1-7H,(H,17,18)(H,19,20);/q;;;+3/p-3