4-(diethylamino)-2-(4-fluorophenyl)carbonyl-butanenitrile; 2-oxidanylpropane-1,2,3-tricarboxylic acid

Systemtic Name: 4-(diethylamino)-2-(4-fluorophenyl)carbonyl-butanenitrile; 2-oxidanylpropane-1,2,3-tricarboxylic acid Openeye Name: citric acid; 4-(diethylamino)-2-(4-fluorobenzoyl)butanenitrile CAS Name: 4-(diethylamino)-2-[(4-fluorophenyl)-oxomethyl]butanenitrile; 2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name: 4-(diethylamino)-2-(4-fluorobenzoyl)butanenitrile; 2-hydroxypropane-1,2,3-tricarboxylic acid Traditional Name: citric acid; 4-(diethylamino)-2-(4-fluorobenzoyl)butyronitrile Formula: C21H27FN2O8 MolecularWeight: 454.446083

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCC(C#N)C(=O)C1=CC=C(C=C1)F.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Isomeric SMILES

CCN(CC)CCC(C#N)C(=O)C1=CC=C(C=C1)F.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C15H19FN2O.C6H8O7/c1-3-18(4-2)10-9-13(11-17)15(19)12-5-7-14(16)8-6-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,13H,3-4,9-10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)