1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate

C64H66BBrF6N4O8 — CID 158258154

About 1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate

1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate (PubChem CID 158258154) has the molecular formula C64H66BBrF6N4O8 and a molecular weight of 1223.96 g/mol. Its IUPAC name is 1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate.

Molecular Properties

• Compound Name: 1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate
• PubChem CID: 158258154
• Molecular Formula: C64H66BBrF6N4O8
• Molecular Weight: 1223.96 g/mol
• Exact Mass: 1222.41
• IUPAC Name: 1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate
• SMILES: COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3Cc3ccccc3)cc2)cc1.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.FC(F)(F)c1cn(Cc2ccccc2)c(-c2ccc(Br)cc2)n1
• InChI: InChI=1S/C29H27F3N2O3.C18H27BO5.C17H12BrF3N2/c1-28(2,27(35)36-3)19-37-24-15-13-22(14-16-24)21-9-11-23(12-10-21)26-33-25(29(30,31)32)18-34(26)17-20-7-5-4-6-8-20;1-16(2,15(20)21-7)12-22-14-10-8-13(9-11-14)19-23-17(3,4)18(5,6)24-19;18-14-8-6-13(7-9-14)16-22-15(17(19,20)21)11-23(16)10-12-4-2-1-3-5-12/h4-16,18H,17,19H2,1-3H3;8-11H,12H2,1-7H3;1-9,11H,10H2
• InChIKey: GHNPQKQYJFIFKH-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 125.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.96
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	0
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 1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate?

The IUPAC name of 1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate (CID 158258154) is 1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate.

What is the SMILES notation for 1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate?

The canonical SMILES for 1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3Cc3ccccc3)cc2)cc1.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.FC(F)(F)c1cn(Cc2ccccc2)c(-c2ccc(Br)cc2)n1.

What is the InChIKey of 1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate?

The InChIKey is GHNPQKQYJFIFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O3.C18H27BO5.C17H12BrF3N2/c1-28(2,27(35)36-3)19-37-24-15-13-22(14-16-24)21-9-11-23(12-10-21)26-33-25(29(30,31)32)18-34(26)17-20-7-5-4-6-8-20;1-16(2,15(20)21-7)12-22-14-10-8-13(9-11-14)19-23-17(3,4)18(5,6)24-19;18-14-8-6-13(7-9-14)16-22-15(17(19,20)21)11-23(16)10-12-4-2-1-3-5-12/h4-16,18H,17,19H2,1-3H3;8-11H,12H2,1-7H3;1-9,11H,10H2.

What are the key properties of 1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate?

1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate has a molecular weight of 1223.96 g/mol, XLogP of 14.81, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-(4-bromophenyl)-4-(trifluoromethyl)imidazole;methyl 3-[4-[4-[1-benzyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate is sourced from PubChem (CID 158258154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).