BT7
Summary
| Name: | (1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-ol |
| Formula: | C10 H16 F2 N2 O |
| Formal charge: | 0 |
| Formula weight: | 218.244 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-ol |
| OpenEye OEToolkits | 2.0.6 | (1~{S})-2,2-bis(fluoranyl)-1-(1-pentan-3-ylpyrazol-4-yl)ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1n(C(CC)CC)cc(C(C(F)F)O)c1 |
| InChI | InChI | 1.03 | InChI=1S/C10H16F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8-10,15H,3-4H2,1-2H3/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | LKTXIVWHOJXFEW-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)n1cc(cn1)[C@H](O)C(F)F |
| SMILES | CACTVS | 3.385 | CCC(CC)n1cc(cn1)[CH](O)C(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(CC)n1cc(cn1)[C@@H](C(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(CC)n1cc(cn1)C(C(F)F)O |
