4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C75H69BBr3Cl2F10N15O2 — CID 159022042

About 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 159022042) has the molecular formula C75H69BBr3Cl2F10N15O2 and a molecular weight of 1723.89 g/mol. Its IUPAC name is 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
• PubChem CID: 159022042
• Molecular Formula: C75H69BBr3Cl2F10N15O2
• Molecular Weight: 1723.89 g/mol
• Exact Mass: 1719.26
• IUPAC Name: 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
• SMILES: CC1CCC(Nc2c(F)cc(Br)cc2F)=N1.CC1CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1CCc2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3n21.CC1CCc2nc3c(F)cc(Br)cc3n21.Nc1c(F)cc(Br)cc1F
• InChI: InChI=1S/C17H22BFN2O2.2C15H11ClF2N4.C11H11BrF2N2.C11H10BrFN2.C6H4BrF2N/c1-10-6-7-14-20-15-12(19)8-11(9-13(15)21(10)14)18-22-16(2,3)17(4,5)23-18;2*1-7-2-3-12-20-14-9(17)4-8(5-11(14)22(7)12)13-10(18)6-19-15(16)21-13;1-6-2-3-10(15-6)16-11-8(13)4-7(12)5-9(11)14;1-6-2-3-10-14-11-8(13)4-7(12)5-9(11)15(6)10;7-3-1-4(8)6(10)5(9)2-3/h8-10H,6-7H2,1-5H3;2*4-7H,2-3H2,1H3;4-6H,2-3H2,1H3,(H,15,16);4-6H,2-3H2,1H3;1-2H,10H2
• InChIKey: JTUXVZCNBJLJHH-UHFFFAOYSA-N
• XLogP: 20.32
• TPSA: 191.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1723.89
LogP ≤ 5	20.32
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)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

The IUPAC name of 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 159022042) is 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

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

The canonical SMILES for 4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is CC1CCC(Nc2c(F)cc(Br)cc2F)=N1.CC1CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1CCc2nc3c(F)cc(B4OC(C)(C)C(C)(C)O4)cc3n21.CC1CCc2nc3c(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)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

The InChIKey is JTUXVZCNBJLJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFN2O2.2C15H11ClF2N4.C11H11BrF2N2.C11H10BrFN2.C6H4BrF2N/c1-10-6-7-14-20-15-12(19)8-11(9-13(15)21(10)14)18-22-16(2,3)17(4,5)23-18;2*1-7-2-3-12-20-14-9(17)4-8(5-11(14)22(7)12)13-10(18)6-19-15(16)21-13;1-6-2-3-10(15-6)16-11-8(13)4-7(12)5-9(11)14;1-6-2-3-10-14-11-8(13)4-7(12)5-9(11)15(6)10;7-3-1-4(8)6(10)5(9)2-3/h8-10H,6-7H2,1-5H3;2*4-7H,2-3H2,1H3;4-6H,2-3H2,1H3,(H,15,16);4-6H,2-3H2,1H3;1-2H,10H2.

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

4-bromo-2,6-difluoroaniline;N-(4-bromo-2,6-difluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 1723.89 g/mol, XLogP of 20.32, 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)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine;7-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole);5-fluoro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 159022042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).