4-bromo-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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

C95H91B3BrCl5F15N9O21 — CID 161336013

About 4-bromo-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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 161336013) has the molecular formula C95H91B3BrCl5F15N9O21 and a molecular weight of 2269.39 g/mol. Its IUPAC name is 4-bromo-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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: 161336013
• Molecular Formula: C95H91B3BrCl5F15N9O21
• Molecular Weight: 2269.39 g/mol
• Exact Mass: 2265.40
• IUPAC Name: 4-bromo-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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(OC(F)(F)F)c(Cl)c2)OC1(C)C.CCOC(=O)c1n[nH]nc1COc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)cc1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1COc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)cc1.FC(F)(F)Oc1ccc(Br)cc1Cl.O=C(O)c1n[nH]nc1COc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)cc1
• InChI: InChI=1S/C27H23ClF3N3O5.C19H15ClF3N3O4.C17H11ClF3N3O4.C13H15BClF3O3.C12H24B2O4.C7H3BrClF3O/c1-3-37-26(35)25-23(34(33-32-25)15-17-4-9-20(36-2)10-5-17)16-38-21-11-6-18(7-12-21)19-8-13-24(22(28)14-19)39-27(29,30)31;1-2-28-18(27)17-15(24-26-25-17)10-29-13-6-3-11(4-7-13)12-5-8-16(14(20)9-12)30-19(21,22)23;18-12-7-10(3-6-14(12)28-17(19,20)21)9-1-4-11(5-2-9)27-8-13-15(16(25)26)23-24-22-13;1-11(2)12(3,4)21-14(20-11)8-5-6-10(9(15)7-8)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;8-4-1-2-6(5(9)3-4)13-7(10,11)12/h4-14H,3,15-16H2,1-2H3;3-9H,2,10H2,1H3,(H,24,25,26);1-7H,8H2,(H,25,26)(H,22,23,24);5-7H,1-4H3;1-8H3;1-3H
• InChIKey: VMATZJRESWYVTP-UHFFFAOYSA-N
• XLogP: 25.18
• TPSA: 342.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2269.39
LogP ≤ 5	25.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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 161336013) is 4-bromo-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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(OC(F)(F)F)c(Cl)c2)OC1(C)C.CCOC(=O)c1n[nH]nc1COc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)cc1.CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1COc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)cc1.FC(F)(F)Oc1ccc(Br)cc1Cl.O=C(O)c1n[nH]nc1COc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)cc1.

What is the InChIKey of 4-bromo-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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 VMATZJRESWYVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O5.C19H15ClF3N3O4.C17H11ClF3N3O4.C13H15BClF3O3.C12H24B2O4.C7H3BrClF3O/c1-3-37-26(35)25-23(34(33-32-25)15-17-4-9-20(36-2)10-5-17)16-38-21-11-6-18(7-12-21)19-8-13-24(22(28)14-19)39-27(29,30)31;1-2-28-18(27)17-15(24-26-25-17)10-29-13-6-3-11(4-7-13)12-5-8-16(14(20)9-12)30-19(21,22)23;18-12-7-10(3-6-14(12)28-17(19,20)21)9-1-4-11(5-2-9)27-8-13-15(16(25)26)23-24-22-13;1-11(2)12(3,4)21-14(20-11)8-5-6-10(9(15)7-8)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;8-4-1-2-6(5(9)3-4)13-7(10,11)12/h4-14H,3,15-16H2,1-2H3;3-9H,2,10H2,1H3,(H,24,25,26);1-7H,8H2,(H,25,26)(H,22,23,24);5-7H,1-4H3;1-8H3;1-3H.

What are the key properties of 4-bromo-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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 2269.39 g/mol, XLogP of 25.18, 27 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-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 161336013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).