EI6
Summary
| Name: | 1-{(3aS,4R,7aR)-4-[4-(trifluoromethyl)anilino]octahydro-2H-isoindol-2-yl}propan-1-one |
| Synonyms: | 1-{(3aS,4R,7aR)-4-[4-(trifluoromethyl)anilino]octahydro-2H-isoindol-2-yl}prop-2-en-1-one, bound form |
| Formula: | C18 H23 F3 N2 O |
| Formal charge: | 0 |
| Formula weight: | 340.383 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-{(3aS,4R,7aR)-4-[4-(trifluoromethyl)anilino]octahydro-2H-isoindol-2-yl}propan-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 1-[(3~{a}~{S},4~{R},7~{a}~{R})-4-[[4-(trifluoromethyl)phenyl]amino]-1,3,3~{a},4,5,6,7,7~{a}-octahydroisoindol-2-yl]propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)c1ccc(cc1)NC1CCCC2CN(CC21)C(=O)CC |
| InChI | InChI | 1.06 | InChI=1S/C18H23F3N2O/c1-2-17(24)23-10-12-4-3-5-16(15(12)11-23)22-14-8-6-13(7-9-14)18(19,20)21/h6-9,12,15-16,22H,2-5,10-11H2,1H3/t12-,15+,16+/m0/s1 |
| InChIKey | InChI | 1.06 | WFSBYNJETGPBOH-APHBMKBZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1C[C@@H]2CCC[C@@H](Nc3ccc(cc3)C(F)(F)F)[C@@H]2C1 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1C[CH]2CCC[CH](Nc3ccc(cc3)C(F)(F)F)[CH]2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N1C[C@@H]2CCC[C@H]([C@@H]2C1)Nc3ccc(cc3)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N1CC2CCCC(C2C1)Nc3ccc(cc3)C(F)(F)F |
