4-cyano-3-fluorophenyl 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
Chemical Structure Depiction of
4-cyano-3-fluorophenyl 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
4-cyano-3-fluorophenyl 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
Compound characteristics
| Compound ID: | 00CS-0023 |
| Compound Name: | 4-cyano-3-fluorophenyl 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate |
| Molecular Weight: | 413.23 |
| Molecular Formula: | C22 H22 B F2 N O4 |
| Smiles: | [B]1(c2ccc(C(=O)Oc3ccc(C#N)c(c3)F)c(c2)F)OCC(CCCCC)CO1 |
| Stereo: | ACHIRAL |
| logP: | 6.3401 |
| logD: | 6.3401 |
| logSw: | -5.5855 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 53.315 |
| InChI Key: | IIYLSBVANMOTIK-UHFFFAOYSA-N |