8KT
Summary
| Name: | 4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzoic acid |
| Formula: | C9 H5 F3 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 230.143 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C9H5F3N2O2/c10-9(11,12)8(13-14-8)6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16) |
| InChIKey | InChI | 1.03 | CZPAJVBVULSLGG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)O)C2(N=N2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)O)C2(N=N2)C(F)(F)F |
