ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid

C36H34BClF6N6O6 — CID 157379525

About ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid

ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 157379525) has the molecular formula C36H34BClF6N6O6 and a molecular weight of 806.96 g/mol. Its IUPAC name is ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid
• PubChem CID: 157379525
• Molecular Formula: C36H34BClF6N6O6
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.22
• IUPAC Name: ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid
• SMILES: CCOC(=O)c1cnc2c(C)c(C)c(-c3ccccc3C(F)(F)F)nn12.CCOC(=O)c1cnc2c(C)c(C)c(Cl)nn12.OB(O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O2.C11H12ClN3O2.C7H6BF3O2/c1-4-26-17(25)14-9-22-16-11(3)10(2)15(23-24(14)16)12-7-5-6-8-13(12)18(19,20)21;1-4-17-11(16)8-5-13-10-7(3)6(2)9(12)14-15(8)10;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h5-9H,4H2,1-3H3;5H,4H2,1-3H3;1-4,12-13H
• InChIKey: BKSCOPDTBKQEBR-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 153.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid?

The IUPAC name of ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid (CID 157379525) is ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid.

What is the SMILES notation for ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid?

The canonical SMILES for ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid is CCOC(=O)c1cnc2c(C)c(C)c(-c3ccccc3C(F)(F)F)nn12.CCOC(=O)c1cnc2c(C)c(C)c(Cl)nn12.OB(O)c1ccccc1C(F)(F)F.

What is the InChIKey of ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid?

The InChIKey is BKSCOPDTBKQEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2.C11H12ClN3O2.C7H6BF3O2/c1-4-26-17(25)14-9-22-16-11(3)10(2)15(23-24(14)16)12-7-5-6-8-13(12)18(19,20)21;1-4-17-11(16)8-5-13-10-7(3)6(2)9(12)14-15(8)10;9-7(10,11)5-3-1-2-4-6(5)8(12)13/h5-9H,4H2,1-3H3;5H,4H2,1-3H3;1-4,12-13H.

What are the key properties of ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid?

ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 806.96 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-7,8-dimethylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 7,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylate;[2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 157379525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).