5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine

C83H101BBr4F8N16O11 — CID 158021153

About 5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine

5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine (PubChem CID 158021153) has the molecular formula C83H101BBr4F8N16O11 and a molecular weight of 1981.23 g/mol. Its IUPAC name is 5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine.

Molecular Properties

• Compound Name: 5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine
• PubChem CID: 158021153
• Molecular Formula: C83H101BBr4F8N16O11
• Molecular Weight: 1981.23 g/mol
• Exact Mass: 1976.45
• IUPAC Name: 5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine
• SMILES: C.CC(C)N.CC(C)Nc1cc(Br)cc(F)c1[N+](=O)[O-].CC(C)Nc1cc(Br)cc(F)c1[N+](=O)[O-].CC(C)n1cnc2c(F)cc(-c3c(-c4cccc(F)c4)nc(N)c4nccn34)cc21.CC(C)n1cnc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)n1cnc2c(F)cc(Br)cc21.CCOC(OCC)OCC.O=[N+]([O-])c1c(F)cc(Br)cc1F
• InChI: InChI=1S/C22H18F2N6.C16H22BFN2O2.C10H10BrFN2.2C9H10BrFN2O2.C7H16O3.C6H2BrF2NO2.C3H9N.CH4/c1-12(2)30-11-27-19-16(24)9-14(10-17(19)30)20-18(13-4-3-5-15(23)8-13)28-21(25)22-26-6-7-29(20)22;1-10(2)20-9-19-14-12(18)7-11(8-13(14)20)17-21-15(3,4)16(5,6)22-17;1-6(2)14-5-13-10-8(12)3-7(11)4-9(10)14;2*1-5(2)12-8-4-6(10)3-7(11)9(8)13(14)15;1-4-8-7(9-5-2)10-6-3;7-3-1-4(8)6(10(11)12)5(9)2-3;1-3(2)4;/h3-12H,1-2H3,(H2,25,28);7-10H,1-6H3;3-6H,1-2H3;2*3-5,12H,1-2H3;7H,4-6H2,1-3H3;1-2H;3H,4H2,1-2H3;1H4
• InChIKey: FGBPIUBDKVXAJP-UHFFFAOYSA-N
• XLogP: 23.07
• TPSA: 335.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1981.23
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine?

The IUPAC name of 5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine (CID 158021153) is 5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine.

What is the SMILES notation for 5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine?

The canonical SMILES for 5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine is C.CC(C)N.CC(C)Nc1cc(Br)cc(F)c1[N+](=O)[O-].CC(C)Nc1cc(Br)cc(F)c1[N+](=O)[O-].CC(C)n1cnc2c(F)cc(-c3c(-c4cccc(F)c4)nc(N)c4nccn34)cc21.CC(C)n1cnc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)n1cnc2c(F)cc(Br)cc21.CCOC(OCC)OCC.O=[N+]([O-])c1c(F)cc(Br)cc1F.

What is the InChIKey of 5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine?

The InChIKey is FGBPIUBDKVXAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6.C16H22BFN2O2.C10H10BrFN2.2C9H10BrFN2O2.C7H16O3.C6H2BrF2NO2.C3H9N.CH4/c1-12(2)30-11-27-19-16(24)9-14(10-17(19)30)20-18(13-4-3-5-15(23)8-13)28-21(25)22-26-6-7-29(20)22;1-10(2)20-9-19-14-12(18)7-11(8-13(14)20)17-21-15(3,4)16(5,6)22-17;1-6(2)14-5-13-10-8(12)3-7(11)4-9(10)14;2*1-5(2)12-8-4-6(10)3-7(11)9(8)13(14)15;1-4-8-7(9-5-2)10-6-3;7-3-1-4(8)6(10(11)12)5(9)2-3;1-3(2)4;/h3-12H,1-2H3,(H2,25,28);7-10H,1-6H3;3-6H,1-2H3;2*3-5,12H,1-2H3;7H,4-6H2,1-3H3;1-2H;3H,4H2,1-2H3;1H4.

What are the key properties of 5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine?

5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine has a molecular weight of 1981.23 g/mol, XLogP of 23.07, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1,3-difluoro-2-nitrobenzene;bis(5-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline);6-bromo-4-fluoro-1-propan-2-ylbenzimidazole;diethoxymethoxyethane;6-(3-fluorophenyl)-5-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-amine;4-fluoro-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;methane;propan-2-amine is sourced from PubChem (CID 158021153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).