3-(4-bromophenyl)-4-oxidanylidene-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate

Systemtic Name: 3-(4-bromophenyl)-4-oxidanylidene-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate Openeye Name: 3-(4-bromophenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate CAS Name: 3-(4-bromophenyl)-4-oxo-8-(1-pyrrolidin-1-iumylmethyl)-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 3-(4-bromophenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate Traditional Name: 3-(4-bromophenyl)-4-keto-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-olate Formula: C21H17BrF3NO3 MolecularWeight: 468.26379

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=C(C=CC3=C2OC(=C(C3=O)C4=CC=C(C=C4)Br)C(F)(F)F)[O-]

Isomeric SMILES

C1CC[NH+](C1)CC2=C(C=CC3=C2OC(=C(C3=O)C4=CC=C(C=C4)Br)C(F)(F)F)[O-]

InChI

InChI=1S/C21H17BrF3NO3/c22-13-5-3-12(4-6-13)17-18(28)14-7-8-16(27)15(11-26-9-1-2-10-26)19(14)29-20(17)21(23,24)25/h3-8,27H,1-2,9-11H2