2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C62H84BBrF8N6O10Si2+2 — CID 159040825

About 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 159040825) has the molecular formula C62H84BBrF8N6O10Si2+2 and a molecular weight of 1372.26 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
• PubChem CID: 159040825
• Molecular Formula: C62H84BBrF8N6O10Si2+2
• Molecular Weight: 1372.26 g/mol
• Exact Mass: 1370.49
• IUPAC Name: 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3[nH]c(C(F)(F)F)c[n+]3COCC[Si](C)(C)C)c(F)c2)cn1.COC(=O)C(C)(C)COc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOC[n+]1cc(C(F)(F)F)[nH]c1-c1ccc(Br)cc1F
• InChI: InChI=1S/C28H35F4N3O4Si.C18H28BNO5.C16H19BrF4N2OSi/c1-18-12-24(39-16-27(2,3)26(36)37-4)33-14-21(18)19-8-9-20(22(29)13-19)25-34-23(28(30,31)32)15-35(25)17-38-10-11-40(5,6)7;1-12-9-14(23-11-16(2,3)15(21)22-8)20-10-13(12)19-24-17(4,5)18(6,7)25-19;1-25(2,3)7-6-24-10-23-9-14(16(19,20)21)22-15(23)12-5-4-11(17)8-13(12)18/h8-9,12-15H,10-11,16-17H2,1-7H3;9-10H,11H2,1-8H3;4-5,8-9H,6-7,10H2,1-3H3/p+2
• InChIKey: QIZRYAFGNJYJLQ-UHFFFAOYSA-P
• XLogP: 13.86
• TPSA: 173.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1372.26
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The IUPAC name of 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 159040825) is 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

What is the SMILES notation for 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The canonical SMILES for 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3[nH]c(C(F)(F)F)c[n+]3COCC[Si](C)(C)C)c(F)c2)cn1.COC(=O)C(C)(C)COc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOC[n+]1cc(C(F)(F)F)[nH]c1-c1ccc(Br)cc1F.

What is the InChIKey of 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The InChIKey is QIZRYAFGNJYJLQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H35F4N3O4Si.C18H28BNO5.C16H19BrF4N2OSi/c1-18-12-24(39-16-27(2,3)26(36)37-4)33-14-21(18)19-8-9-20(22(29)13-19)25-34-23(28(30,31)32)15-35(25)17-38-10-11-40(5,6)7;1-12-9-14(23-11-16(2,3)15(21)22-8)20-10-13(12)19-24-17(4,5)18(6,7)25-19;1-25(2,3)7-6-24-10-23-9-14(16(19,20)21)22-15(23)12-5-4-11(17)8-13(12)18/h8-9,12-15H,10-11,16-17H2,1-7H3;9-10H,11H2,1-8H3;4-5,8-9H,6-7,10H2,1-3H3/p+2.

What are the key properties of 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 1372.26 g/mol, XLogP of 13.86, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 3-[[5-[3-fluoro-4-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 159040825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).