(2S)-2-[[6-bromanyl-2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]butanedioate

Systemtic Name: (2S)-2-[[6-bromanyl-2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]butanedioate Openeye Name: (2S)-2-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]ammonio]butanedioate CAS Name: (2S)-2-[[6-bromo-2-(trifluoromethyl)-4-quinazolinyl]ammonio]butanedioate IUPAC Name: (2S)-2-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]butanedioate Traditional Name: (2S)-2-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]ammonio]succinate Formula: C13H8BrF3N3O4- MolecularWeight: 407.11953

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1Br)C(=NC(=N2)C(F)(F)F)[NH2+]C(CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1=CC2=C(C=C1Br)C(=NC(=N2)C(F)(F)F)[NH2+][C@@H](CC(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C13H9BrF3N3O4/c14-5-1-2-7-6(3-5)10(20-12(19-7)13(15,16)17)18-8(11(23)24)4-9(21)22/h1-3,8H,4H2,(H,21,22)(H,23,24)(H,18,19,20)/p-1/t8-/m0/s1