[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 3,5-bis(trifluoromethyl)benzoate

Systemtic Name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 3,5-bis(trifluoromethyl)benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] 3,5-bis(trifluoromethyl)benzoate CAS Name: 3,5-bis(trifluoromethyl)benzoic acid [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate Traditional Name: 3,5-bis(trifluoromethyl)benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H17F6NO3 MolecularWeight: 445.354999

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCC2=CC=CC=C2C1)OC(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

Isomeric SMILES

CC(C(=O)N1CCC2=CC=CC=C2C1)OC(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C21H17F6NO3/c1-12(18(29)28-7-6-13-4-2-3-5-14(13)11-28)31-19(30)15-8-16(20(22,23)24)10-17(9-15)21(25,26)27/h2-5,8-10,12H,6-7,11H2,1H3