Structure details of probe BAY-390 and control BAY-9897
| BAY-390 | BAY-9897 | |
|---|---|---|
|
|
|
| IUPAC name | 2-(4-fluoro-phenylamino)-1-(trifluoro-methyl)-cyclohexanol | 2-(4-fluoro-3-methoxy-phenylamino)-1-(trifluoro-methyl)-cyclohexanol |
| Molecular weight | 277.11 g/mol | 307.12 g/mol |
| SMILES | C1CC[C@@]([C@@H](C1)Nc1ccc(cc1)F)(C(F)(F)F)O | COc1cc(ccc1F)N[C@@H]1CCCC[C@@]1(C(F)(F)F)O |
| InChi | InChI=1S/C13H15F4NO/c14-9-4-6-10(7-5-9)18-11-3-1-2-8-12(11,19)13(15,16)17/h4-7,11,18-19H,1-3,8H2/t11-,12-/m1/s1 | InChI=1S/C14H17F4NO2/c1-21-11-8-9(5-6-10(11)15)19-12-4-2-3-7-13(12,20)14(16,17)18/h5-6,8,12,19-20H,2-4,7H2,1H3/t12-,13-/m1/s1 |
| InChi key | IESAJAZKMLPVIB-VXGBXAGGSA-N | CWRARANSONEPBZ-CHWSQXEVSA-N |
| Molecular formular | C13H15F4NO | C14H17F4NO2 |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 3 | 4 |
| Number of hydrogen bond acceptors | 1 | 2 |
| Number of hydrogen bond donors | 2 | 2 |