magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide

C96H125Br2Cl3F12MgN20O12Sn — CID 160949455

About magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide

magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide (PubChem CID 160949455) has the molecular formula C96H125Br2Cl3F12MgN20O12Sn and a molecular weight of 2388.34 g/mol. Its IUPAC name is magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide.

Molecular Properties

• Compound Name: magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide
• PubChem CID: 160949455
• Molecular Formula: C96H125Br2Cl3F12MgN20O12Sn
• Molecular Weight: 2388.34 g/mol
• Exact Mass: 2384.59
• IUPAC Name: magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide
• SMILES: C1CCOC1.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cc(F)c(F)cc1N.CCC(C)(O)c1cc(F)c(F)cc1N.CCC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Cl)n1.CCC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1.CN1C[C@H]2CCN[C@H]2C1.COc1cc(F)c([N+](=O)[O-])cc1N.Clc1ncnc(Cl)n1.Nc1cc(F)c(F)cc1Br.[Br-].[CH2-]C.[Mg+2]
• InChI: InChI=1S/C20H19F3N6O4.C13H13ClF2N4O.C10H13F2NO.C8H7F2NO.C7H7FN2O3.C7H14N2.C6H4BrF2N.C4H8O.C4H7O.3C4H9.C3HCl2N3.C2H5.BrH.Mg.Sn/c1-4-20(2,30)10-5-11(21)12(22)6-14(10)26-18-24-9-25-19(28-18)27-15-8-16(29(31)32)13(23)7-17(15)33-3;1-3-13(2,21)7-4-8(15)9(16)5-10(7)19-12-18-6-17-11(14)20-12;1-3-10(2,14)6-4-7(11)8(12)5-9(6)13;1-4(12)5-2-6(9)7(10)3-8(5)11;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-9-4-6-2-3-8-7(6)5-9;7-3-1-4(8)5(9)2-6(3)10;1-2-4-5-3-1;1-3-5-4-2;3*1-3-4-2;4-2-6-1-7-3(5)8-2;1-2;;;/h5-9,30H,4H2,1-3H3,(H2,24,25,26,27,28);4-6,21H,3H2,1-2H3,(H,17,18,19,20);4-5,14H,3,13H2,1-2H3;2-3H,11H2,1H3;2-3H,9H2,1H3;6-8H,2-5H2,1H3;1-2H,10H2;1-4H2;1,4H2,2H3;3*1,3-4H2,2H3;1H;1H2,2H3;1H;;/q;;;;;;;;;;;;;-1;;+2;/p-1/t;;;;;6-,7+;;;;;;;;;;;/m.....1.........../s1
• InChIKey: VUUNVFXFYWOYEP-AOSWWJKUSA-M
• XLogP: 20.30
• TPSA: 472.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2388.34
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide?

The IUPAC name of magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide (CID 160949455) is magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide.

What is the SMILES notation for magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide?

The canonical SMILES for magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide is C1CCOC1.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1cc(F)c(F)cc1N.CCC(C)(O)c1cc(F)c(F)cc1N.CCC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Cl)n1.CCC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1.CN1C[C@H]2CCN[C@H]2C1.COc1cc(F)c([N+](=O)[O-])cc1N.Clc1ncnc(Cl)n1.Nc1cc(F)c(F)cc1Br.[Br-].[CH2-]C.[Mg+2].

What is the InChIKey of magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide?

The InChIKey is VUUNVFXFYWOYEP-AOSWWJKUSA-M. The full InChI is InChI=1S/C20H19F3N6O4.C13H13ClF2N4O.C10H13F2NO.C8H7F2NO.C7H7FN2O3.C7H14N2.C6H4BrF2N.C4H8O.C4H7O.3C4H9.C3HCl2N3.C2H5.BrH.Mg.Sn/c1-4-20(2,30)10-5-11(21)12(22)6-14(10)26-18-24-9-25-19(28-18)27-15-8-16(29(31)32)13(23)7-17(15)33-3;1-3-13(2,21)7-4-8(15)9(16)5-10(7)19-12-18-6-17-11(14)20-12;1-3-10(2,14)6-4-7(11)8(12)5-9(6)13;1-4(12)5-2-6(9)7(10)3-8(5)11;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-9-4-6-2-3-8-7(6)5-9;7-3-1-4(8)5(9)2-6(3)10;1-2-4-5-3-1;1-3-5-4-2;3*1-3-4-2;4-2-6-1-7-3(5)8-2;1-2;;;/h5-9,30H,4H2,1-3H3,(H2,24,25,26,27,28);4-6,21H,3H2,1-2H3,(H,17,18,19,20);4-5,14H,3,13H2,1-2H3;2-3H,11H2,1H3;2-3H,9H2,1H3;6-8H,2-5H2,1H3;1-2H,10H2;1-4H2;1,4H2,2H3;3*1,3-4H2,2H3;1H;1H2,2H3;1H;;/q;;;;;;;;;;;;;-1;;+2;/p-1/t;;;;;6-,7+;;;;;;;;;;;/m.....1.........../s1.

What are the key properties of magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide?

magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide has a molecular weight of 2388.34 g/mol, XLogP of 20.30, 29 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;2-(2-amino-4,5-difluorophenyl)butan-2-ol;1-(2-amino-4,5-difluorophenyl)ethanone;2-bromo-4,5-difluoroaniline;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]butan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]butan-2-ol;ethane;4-fluoro-2-methoxy-5-nitroaniline;oxolane;tributyl(1-ethoxyethenyl)stannane;bromide is sourced from PubChem (CID 160949455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).