2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C28H32BBrF6N6O2 — CID 157275260

About 2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 157275260) has the molecular formula C28H32BBrF6N6O2 and a molecular weight of 689.31 g/mol. Its IUPAC name is 2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 157275260
• Molecular Formula: C28H32BBrF6N6O2
• Molecular Weight: 689.31 g/mol
• Exact Mass: 688.18
• IUPAC Name: 2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cn1nccc1-c1cc(C(F)(F)F)ccc1N.Cn1nccc1B1OC(C)(C)C(C)(C)O1.Nc1ccc(C(F)(F)F)cc1Br
• InChI: InChI=1S/C11H10F3N3.C10H17BN2O2.C7H5BrF3N/c1-17-10(4-5-16-17)8-6-7(11(12,13)14)2-3-9(8)15;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;8-5-3-4(7(9,10)11)1-2-6(5)12/h2-6H,15H2,1H3;6-7H,1-5H3;1-3H,12H2
• InChIKey: AZAFIPAAPCGKMK-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.31
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 157275260) is 2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1nccc1-c1cc(C(F)(F)F)ccc1N.Cn1nccc1B1OC(C)(C)C(C)(C)O1.Nc1ccc(C(F)(F)F)cc1Br.

What is the InChIKey of 2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is AZAFIPAAPCGKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3.C10H17BN2O2.C7H5BrF3N/c1-17-10(4-5-16-17)8-6-7(11(12,13)14)2-3-9(8)15;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;8-5-3-4(7(9,10)11)1-2-6(5)12/h2-6H,15H2,1H3;6-7H,1-5H3;1-3H,12H2.

What are the key properties of 2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 689.31 g/mol, XLogP of 6.46, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-(trifluoromethyl)aniline;2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)aniline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 157275260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).