Heterocycle-guided synthesis of m-hetarylanilines via three-component benzannulation
Andrey R. Galeev, Maksim V. Dmitriev, Alexander S. Novikov and Andrey N. Maslivets
Beilstein J. Org. Chem. 2024, 20, 2208–2216.
https://doi.org/10.3762/bjoc.20.188
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C27H18F3N3O |
| Molecular Weight | 457.45 g/mol |
| Exact Mass | 457.1402 Da |
| InChI |
InChI=1S/C27H18F3N3O/c28-27(29,30)22-11-13-23(14-12-22)31-24-16-20(18-7-3-1-4-8-18)15-21(17-24)26-32-25(33-34-26)19-9-5-2-6-10-19/h1-17,31H
|
| InChIKey |
YSDYSHZTRVVUIF-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)C2=CC(=CC(=C2)NC3=CC=C(C=C3)C(F)(F)F)C4=NC(=NO4)C5=CC=CC=C5
|
| Number of Atoms | 52 |
| Number of H-Bond Acceptors | 2 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 30 |
| XLogP | 5.5 |
