4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C101H93B4Br2Cl5F15IN6O18 — CID 161316229

About 4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161316229) has the molecular formula C101H93B4Br2Cl5F15IN6O18 and a molecular weight of 2471.07 g/mol. Its IUPAC name is 4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161316229
• Molecular Formula: C101H93B4Br2Cl5F15IN6O18
• Molecular Weight: 2471.07 g/mol
• Exact Mass: 2466.25
• IUPAC Name: 4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc(Cl)cc3)c(OC(F)(F)F)c2)OC1(C)C.CCOC(=O)c1n[nH]nc1-c1ccc(-c2ccc(Cl)cc2)c(OC(F)(F)F)c1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1ccc(-c2ccc(Cl)cc2)c(OC(F)(F)F)c1.FC(F)(F)Oc1cc(Br)ccc1-c1ccc(Cl)cc1.FC(F)(F)Oc1cc(Br)ccc1I.OB(O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H21ClF3N3O4.C19H19BClF3O3.C18H13ClF3N3O3.C13H7BrClF3O.C12H24B2O4.C7H3BrF3IO.C6H6BClO2/c1-3-36-25(34)23-24(33(32-31-23)15-16-4-11-20(35-2)12-5-16)18-8-13-21(17-6-9-19(27)10-7-17)22(14-18)37-26(28,29)30;1-17(2)18(3,4)27-20(26-17)13-7-10-15(12-5-8-14(21)9-6-12)16(11-13)25-19(22,23)24;1-2-27-17(26)16-15(23-25-24-16)11-5-8-13(10-3-6-12(19)7-4-10)14(9-11)28-18(20,21)22;14-9-3-6-11(8-1-4-10(15)5-2-8)12(7-9)19-13(16,17)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-4-1-2-5(12)6(3-4)13-7(9,10)11;8-6-3-1-5(2-4-6)7(9)10/h4-14H,3,15H2,1-2H3;5-11H,1-4H3;3-9H,2H2,1H3,(H,23,24,25);1-7H;1-8H3;1-3H;1-4,9-10H
• InChIKey: VJNMKCLACLFGOV-UHFFFAOYSA-N
• XLogP: 28.36
• TPSA: 276.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2471.07
LogP ≤ 5	28.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161316229) is 4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc(Cl)cc3)c(OC(F)(F)F)c2)OC1(C)C.CCOC(=O)c1n[nH]nc1-c1ccc(-c2ccc(Cl)cc2)c(OC(F)(F)F)c1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1ccc(-c2ccc(Cl)cc2)c(OC(F)(F)F)c1.FC(F)(F)Oc1cc(Br)ccc1-c1ccc(Cl)cc1.FC(F)(F)Oc1cc(Br)ccc1I.OB(O)c1ccc(Cl)cc1.

What is the InChIKey of 4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is VJNMKCLACLFGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O4.C19H19BClF3O3.C18H13ClF3N3O3.C13H7BrClF3O.C12H24B2O4.C7H3BrF3IO.C6H6BClO2/c1-3-36-25(34)23-24(33(32-31-23)15-16-4-11-20(35-2)12-5-16)18-8-13-21(17-6-9-19(27)10-7-17)22(14-18)37-26(28,29)30;1-17(2)18(3,4)27-20(26-17)13-7-10-15(12-5-8-14(21)9-6-12)16(11-13)25-19(22,23)24;1-2-27-17(26)16-15(23-25-24-16)11-5-8-13(10-3-6-12(19)7-4-10)14(9-11)28-18(20,21)22;14-9-3-6-11(8-1-4-10(15)5-2-8)12(7-9)19-13(16,17)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-4-1-2-5(12)6(3-4)13-7(9,10)11;8-6-3-1-5(2-4-6)7(9)10/h4-14H,3,15H2,1-2H3;5-11H,1-4H3;3-9H,2H2,1H3,(H,23,24,25);1-7H;1-8H3;1-3H;1-4,9-10H.

What are the key properties of 4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2471.07 g/mol, XLogP of 28.36, 21 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-(4-chlorophenyl)-2-(trifluoromethoxy)benzene;4-bromo-1-iodo-2-(trifluoromethoxy)benzene;(4-chlorophenyl)boronic acid;2-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161316229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).