A1DOW
Summary
| Name: | (1R,3s,5S)-3-(4-chloro-1H-pyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane |
| Formula: | C12 H15 Cl F3 N3 |
| Formal charge: | 0 |
| Formula weight: | 293.716 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,3s,5S)-3-(4-chloro-1H-pyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},5~{R})-3-(4-chloranylpyrazol-1-yl)-8-[2,2,2-tris(fluoranyl)ethyl]-8-azabicyclo[3.2.1]octane |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)CN1C2CC(CC1CC2)n1cc(Cl)cn1 |
| InChI | InChI | 1.06 | InChI=1S/C12H15ClF3N3/c13-8-5-17-19(6-8)11-3-9-1-2-10(4-11)18(9)7-12(14,15)16/h5-6,9-11H,1-4,7H2/t9-,10+,11- |
| InChIKey | InChI | 1.06 | KULXKBDQHHJHJR-JGPRNRPPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)CN1[C@H]2CC[C@@H]1C[C@H](C2)n3cc(Cl)cn3 |
| SMILES | CACTVS | 3.385 | FC(F)(F)CN1[CH]2CC[CH]1C[CH](C2)n3cc(Cl)cn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c(cn(n1)C2C[C@H]3CC[C@@H](C2)N3CC(F)(F)F)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c(cn(n1)C2CC3CCC(C2)N3CC(F)(F)F)Cl |
