5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine

C84H106BBr5F7N17O12 — CID 159362332

About 5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine

5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine (PubChem CID 159362332) has the molecular formula C84H106BBr5F7N17O12 and a molecular weight of 2089.20 g/mol. Its IUPAC name is 5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine.

Molecular Properties

• Compound Name: 5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine
• PubChem CID: 159362332
• Molecular Formula: C84H106BBr5F7N17O12
• Molecular Weight: 2089.20 g/mol
• Exact Mass: 2083.41
• IUPAC Name: 5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine
• SMILES: CO[C@@H]1CCN(c2cc(-c3nccn3C)cc(F)c2Br)C1.CO[C@@H]1CCN(c2cc(-c3nccn3C)cc(F)c2N)C1.CO[C@@H]1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c2N)C1.CO[C@@H]1CCN(c2cc(Br)cc(F)c2N)C1.CO[C@@H]1CCN(c2cc(Br)cc(F)c2[N+](=O)[O-])C1.CO[C@@H]1CCNC1.Cn1ccnc1Br.O=[N+]([O-])c1c(F)cc(Br)cc1F
• InChI: InChI=1S/C17H26BFN2O3.C15H17BrFN3O.C15H19FN4O.C11H12BrFN2O3.C11H14BrFN2O.C6H2BrF2NO2.C5H11NO.C4H5BrN2/c1-16(2)17(3,4)24-18(23-16)11-8-13(19)15(20)14(9-11)21-7-6-12(10-21)22-5;1-19-6-4-18-15(19)10-7-12(17)14(16)13(8-10)20-5-3-11(9-20)21-2;1-19-6-4-18-15(19)10-7-12(16)14(17)13(8-10)20-5-3-11(9-20)21-2;1-18-8-2-3-14(6-8)10-5-7(12)4-9(13)11(10)15(16)17;1-16-8-2-3-15(6-8)10-5-7(12)4-9(13)11(10)14;7-3-1-4(8)6(10(11)12)5(9)2-3;1-7-5-2-3-6-4-5;1-7-3-2-6-4(7)5/h8-9,12H,6-7,10,20H2,1-5H3;4,6-8,11H,3,5,9H2,1-2H3;4,6-8,11H,3,5,9,17H2,1-2H3;4-5,8H,2-3,6H2,1H3;4-5,8H,2-3,6,14H2,1H3;1-2H;5-6H,2-4H2,1H3;2-3H,1H3/t12-;2*11-;2*8-;;5-;/m11111.1./s1
• InChIKey: LIRQHCFZBRAEEP-MKKHUTOQSA-N
• XLogP: 16.11
• TPSA: 319.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2089.20
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine?

The IUPAC name of 5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine (CID 159362332) is 5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine.

What is the SMILES notation for 5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine?

The canonical SMILES for 5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine is CO[C@@H]1CCN(c2cc(-c3nccn3C)cc(F)c2Br)C1.CO[C@@H]1CCN(c2cc(-c3nccn3C)cc(F)c2N)C1.CO[C@@H]1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c2N)C1.CO[C@@H]1CCN(c2cc(Br)cc(F)c2N)C1.CO[C@@H]1CCN(c2cc(Br)cc(F)c2[N+](=O)[O-])C1.CO[C@@H]1CCNC1.Cn1ccnc1Br.O=[N+]([O-])c1c(F)cc(Br)cc1F.

What is the InChIKey of 5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine?

The InChIKey is LIRQHCFZBRAEEP-MKKHUTOQSA-N. The full InChI is InChI=1S/C17H26BFN2O3.C15H17BrFN3O.C15H19FN4O.C11H12BrFN2O3.C11H14BrFN2O.C6H2BrF2NO2.C5H11NO.C4H5BrN2/c1-16(2)17(3,4)24-18(23-16)11-8-13(19)15(20)14(9-11)21-7-6-12(10-21)22-5;1-19-6-4-18-15(19)10-7-12(17)14(16)13(8-10)20-5-3-11(9-20)21-2;1-19-6-4-18-15(19)10-7-12(16)14(17)13(8-10)20-5-3-11(9-20)21-2;1-18-8-2-3-14(6-8)10-5-7(12)4-9(13)11(10)15(16)17;1-16-8-2-3-15(6-8)10-5-7(12)4-9(13)11(10)14;7-3-1-4(8)6(10(11)12)5(9)2-3;1-7-5-2-3-6-4-5;1-7-3-2-6-4(7)5/h8-9,12H,6-7,10,20H2,1-5H3;4,6-8,11H,3,5,9H2,1-2H3;4,6-8,11H,3,5,9,17H2,1-2H3;4-5,8H,2-3,6H2,1H3;4-5,8H,2-3,6,14H2,1H3;1-2H;5-6H,2-4H2,1H3;2-3H,1H3/t12-;2*11-;2*8-;;5-;/m11111.1./s1.

What are the key properties of 5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine?

5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine has a molecular weight of 2089.20 g/mol, XLogP of 16.11, 16 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1,3-difluoro-2-nitrobenzene;4-bromo-2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]aniline;2-[4-bromo-3-fluoro-5-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-1-methylimidazole;(3R)-1-(5-bromo-3-fluoro-2-nitrophenyl)-3-methoxypyrrolidine;2-bromo-1-methylimidazole;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(1-methylimidazol-2-yl)aniline;2-fluoro-6-[(3R)-3-methoxypyrrolidin-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-3-methoxypyrrolidine is sourced from PubChem (CID 159362332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).