A5K
Summary
| Name: | 1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane |
| Formula: | C11 H13 Cl F3 N3 |
| Formal charge: | 0 |
| Formula weight: | 279.689 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2 |
| InChIKey | InChI | 1.03 | PKKLERQDFWUWNM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c(cnc(c1Cl)N2CCCNCC2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c(cnc(c1Cl)N2CCCNCC2)C(F)(F)F |
