4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid

Systemtic Name: 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid Openeye Name: 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid CAS Name: 4-[6-ethyl-2-(trifluoromethyl)-9-purinyl]benzoic acid IUPAC Name: 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid Traditional Name: 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid Formula: C15H11F3N4O2 MolecularWeight: 336.26865

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C2C(=NC(=N1)C(F)(F)F)N(C=N2)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCC1=C2C(=NC(=N1)C(F)(F)F)N(C=N2)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C15H11F3N4O2/c1-2-10-11-12(21-14(20-10)15(16,17)18)22(7-19-11)9-5-3-8(4-6-9)13(23)24/h3-7H,2H2,1H3,(H,23,24)