2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C62H84BBrF8N8O12Si2 — CID 161460774

About 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 161460774) has the molecular formula C62H84BBrF8N8O12Si2 and a molecular weight of 1432.27 g/mol. Its IUPAC name is 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
• PubChem CID: 161460774
• Molecular Formula: C62H84BBrF8N8O12Si2
• Molecular Weight: 1432.27 g/mol
• Exact Mass: 1430.49
• IUPAC Name: 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)c(F)c2)cn1.COC(=O)C(C)(C)COc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCn1nc(-c2ccc(Br)cc2F)nc1OCC(F)(F)F
• InChI: InChI=1S/C28H36F4N4O5Si.C18H28BNO5.C16H20BrF4N3O2Si/c1-18-12-23(40-15-27(2,3)25(37)38-4)33-14-21(18)19-8-9-20(22(29)13-19)24-34-26(41-16-28(30,31)32)36(35-24)17-39-10-11-42(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;1-27(2,3)7-6-25-10-24-15(26-9-16(19,20)21)22-14(23-24)12-5-4-11(17)8-13(12)18/h8-9,12-14H,10-11,15-17H2,1-7H3;9-10H,11H2,1-8H3;4-5,8H,6-7,9-10H2,1-3H3
• InChIKey: WBTVXJOAJDNYSL-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 213.64 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.27
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The IUPAC name of 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 161460774) is 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

What is the SMILES notation for 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The canonical SMILES for 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)c(F)c2)cn1.COC(=O)C(C)(C)COc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCn1nc(-c2ccc(Br)cc2F)nc1OCC(F)(F)F.

What is the InChIKey of 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The InChIKey is WBTVXJOAJDNYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4N4O5Si.C18H28BNO5.C16H20BrF4N3O2Si/c1-18-12-23(40-15-27(2,3)25(37)38-4)33-14-21(18)19-8-9-20(22(29)13-19)24-34-26(41-16-28(30,31)32)36(35-24)17-39-10-11-42(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;1-27(2,3)7-6-25-10-24-15(26-9-16(19,20)21)22-14(23-24)12-5-4-11(17)8-13(12)18/h8-9,12-14H,10-11,15-17H2,1-7H3;9-10H,11H2,1-8H3;4-5,8H,6-7,9-10H2,1-3H3.

What are the key properties of 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 1432.27 g/mol, XLogP of 13.65, 26 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 161460774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).