EFI
Summary
| Name: | (3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile |
| Formula: | C16 H18 F3 N3 |
| Formal charge: | 0 |
| Formula weight: | 309.329 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{R},4~{R},7~{a}~{S})-4-[[3-(trifluoromethyl)phenyl]amino]-1,3,3~{a},4,5,6,7,7~{a}-octahydroisoindole-2-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1)NC1CCCC2CN(CC21)C#N |
| InChI | InChI | 1.03 | InChI=1S/C16H18F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h2,4-5,7,11,14-15,21H,1,3,6,8-9H2/t11-,14+,15-/m1/s1 |
| InChIKey | InChI | 1.03 | GERZPMVLKADKPE-BYCMXARLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cccc(N[C@@H]2CCC[C@@H]3CN(C[C@H]23)C#N)c1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1cccc(N[CH]2CCC[CH]3CN(C[CH]23)C#N)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)N[C@@H]2CCC[C@H]3[C@@H]2CN(C3)C#N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC2CCCC3C2CN(C3)C#N)C(F)(F)F |
