4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole

C80H79BBr3Cl2F10N15O2 — CID 159983894

About 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole

4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole (PubChem CID 159983894) has the molecular formula C80H79BBr3Cl2F10N15O2 and a molecular weight of 1794.02 g/mol. Its IUPAC name is 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole
• PubChem CID: 159983894
• Molecular Formula: C80H79BBr3Cl2F10N15O2
• Molecular Weight: 1794.02 g/mol
• Exact Mass: 1789.34
• IUPAC Name: 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole
• SMILES: CC1(C)CCC(Nc2c(F)cc(Br)cc2F)=N1.CC1(C)CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1(C)CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1(C)CCc2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3n21.CC1(C)CCc2nc3c(F)cc(Br)cc3n21.Nc1c(F)cc(Br)cc1F
• InChI: InChI=1S/C18H24BFN2O2.2C16H13ClF2N4.C12H13BrF2N2.C12H12BrFN2.C6H4BrF2N/c1-16(2)8-7-14-21-15-12(20)9-11(10-13(15)22(14)16)19-23-17(3,4)18(5,6)24-19;2*1-16(2)4-3-12-21-14-9(18)5-8(6-11(14)23(12)16)13-10(19)7-20-15(17)22-13;1-12(2)4-3-10(17-12)16-11-8(14)5-7(13)6-9(11)15;1-12(2)4-3-10-15-11-8(14)5-7(13)6-9(11)16(10)12;7-3-1-4(8)6(10)5(9)2-3/h9-10H,7-8H2,1-6H3;2*5-7H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3,(H,16,17);5-6H,3-4H2,1-2H3;1-2H,10H2
• InChIKey: OGBYMGZCXXNQFV-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 191.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1794.02
LogP ≤ 5	21.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole?

The IUPAC name of 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole (CID 159983894) is 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole.

What is the SMILES notation for 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole?

The canonical SMILES for 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole is CC1(C)CCC(Nc2c(F)cc(Br)cc2F)=N1.CC1(C)CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1(C)CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1(C)CCc2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3n21.CC1(C)CCc2nc3c(F)cc(Br)cc3n21.Nc1c(F)cc(Br)cc1F.

What is the InChIKey of 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole?

The InChIKey is OGBYMGZCXXNQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BFN2O2.2C16H13ClF2N4.C12H13BrF2N2.C12H12BrFN2.C6H4BrF2N/c1-16(2)8-7-14-21-15-12(20)9-11(10-13(15)22(14)16)19-23-17(3,4)18(5,6)24-19;2*1-16(2)4-3-12-21-14-9(18)5-8(6-11(14)23(12)16)13-10(19)7-20-15(17)22-13;1-12(2)4-3-10(17-12)16-11-8(14)5-7(13)6-9(11)15;1-12(2)4-3-10-15-11-8(14)5-7(13)6-9(11)16(10)12;7-3-1-4(8)6(10)5(9)2-3/h9-10H,7-8H2,1-6H3;2*5-7H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3,(H,16,17);5-6H,3-4H2,1-2H3;1-2H,10H2.

What are the key properties of 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole?

4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole has a molecular weight of 1794.02 g/mol, XLogP of 21.41, 4 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-5,5-dimethyl-3,4-dihydropyrrol-2-amine;7-bromo-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole);5-fluoro-1,1-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 159983894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).