[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-chloranyl-2-fluoranyl-benzoate

Systemtic Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-chloranyl-2-fluoranyl-benzoate Openeye Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxo-ethyl] 4-chloro-2-fluoro-benzoate CAS Name: 4-chloro-2-fluorobenzoic acid [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate Traditional Name: 4-chloro-2-fluoro-benzoic acid [2-[1-adamantyl(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C22H24ClFN2O3 MolecularWeight: 418.888963

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)N(CCC#N)C(=O)COC(=O)C4=C(C=C(C=C4)Cl)F

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)N(CCC#N)C(=O)COC(=O)C4=C(C=C(C=C4)Cl)F

InChI

InChI=1S/C22H24ClFN2O3/c23-17-2-3-18(19(24)9-17)21(28)29-13-20(27)26(5-1-4-25)22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,14-16H,1,5-8,10-13H2