1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole

C98H96BrF12N16O28+ — CID 160717420

About 1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole

1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole (PubChem CID 160717420) has the molecular formula C98H96BrF12N16O28+ and a molecular weight of 2253.81 g/mol. Its IUPAC name is 1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole.

Molecular Properties

• Compound Name: 1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole
• PubChem CID: 160717420
• Molecular Formula: C98H96BrF12N16O28+
• Molecular Weight: 2253.81 g/mol
• Exact Mass: 2251.56
• IUPAC Name: 1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole
• SMILES: C=C([O-])C1=C[CH+]C=[O+]1.CCO.CCOC(=O)C(=O)CC(=O)c1ccco1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2ccco2)on1.Cc1cc(C(F)(F)F)ccc1CBr.Cc1cc(C(F)(F)F)ccc1Cn1cnc(N)c1.Cc1cc(C(F)(F)F)ccc1Cn1cnc(NC(=O)c2cc(-c3ccco3)on2)c1.Cc1cc(C(F)(F)F)ccc1Cn1cnc([N+](=O)[O-])c1.NO.O=C(O)c1cc(-c2ccco2)on1.O=[N+]([O-])c1cnc[nH]1
• InChI: InChI=1S/C20H15F3N4O3.C12H10F3N3O2.C12H12F3N3.C10H9NO4.C10H10O5.C9H8BrF3.C8H5NO4.C6H10O4.C6H5O2.C3H3N3O2.C2H6O.H3NO/c1-12-7-14(20(21,22)23)5-4-13(12)9-27-10-18(24-11-27)25-19(28)15-8-17(30-26-15)16-3-2-6-29-16;1-8-4-10(12(13,14)15)3-2-9(8)5-17-6-11(16-7-17)18(19)20;1-8-4-10(12(13,14)15)3-2-9(8)5-18-6-11(16)17-7-18;1-2-13-10(12)7-6-9(15-11-7)8-4-3-5-14-8;1-2-14-10(13)8(12)6-7(11)9-4-3-5-15-9;1-6-4-8(9(11,12)13)3-2-7(6)5-10;10-8(11)5-4-7(13-9-5)6-2-1-3-12-6;1-3-9-5(7)6(8)10-4-2;1-5(7)6-3-2-4-8-6;7-6(8)3-1-4-2-5-3;1-2-3;1-2/h2-8,10-11H,9H2,1H3,(H,25,28);2-4,6-7H,5H2,1H3;2-4,6-7H,5,16H2,1H3;3-6H,2H2,1H3;3-5H,2,6H2,1H3;2-4H,5H2,1H3;1-4H,(H,10,11);3-4H2,1-2H3;2-4H,1H2;1-2H,(H,4,5);3H,2H2,1H3;2H,1H2/q;;;;;;;;+1
• InChIKey: RSQSKVDPKYJVOI-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 631.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2253.81
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole?

The IUPAC name of 1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole (CID 160717420) is 1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole.

What is the SMILES notation for 1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole?

The canonical SMILES for 1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole is C=C([O-])C1=C[CH+]C=[O+]1.CCO.CCOC(=O)C(=O)CC(=O)c1ccco1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2ccco2)on1.Cc1cc(C(F)(F)F)ccc1CBr.Cc1cc(C(F)(F)F)ccc1Cn1cnc(N)c1.Cc1cc(C(F)(F)F)ccc1Cn1cnc(NC(=O)c2cc(-c3ccco3)on2)c1.Cc1cc(C(F)(F)F)ccc1Cn1cnc([N+](=O)[O-])c1.NO.O=C(O)c1cc(-c2ccco2)on1.O=[N+]([O-])c1cnc[nH]1.

What is the InChIKey of 1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole?

The InChIKey is RSQSKVDPKYJVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3.C12H10F3N3O2.C12H12F3N3.C10H9NO4.C10H10O5.C9H8BrF3.C8H5NO4.C6H10O4.C6H5O2.C3H3N3O2.C2H6O.H3NO/c1-12-7-14(20(21,22)23)5-4-13(12)9-27-10-18(24-11-27)25-19(28)15-8-17(30-26-15)16-3-2-6-29-16;1-8-4-10(12(13,14)15)3-2-9(8)5-17-6-11(16-7-17)18(19)20;1-8-4-10(12(13,14)15)3-2-9(8)5-18-6-11(16)17-7-18;1-2-13-10(12)7-6-9(15-11-7)8-4-3-5-14-8;1-2-14-10(13)8(12)6-7(11)9-4-3-5-15-9;1-6-4-8(9(11,12)13)3-2-7(6)5-10;10-8(11)5-4-7(13-9-5)6-2-1-3-12-6;1-3-9-5(7)6(8)10-4-2;1-5(7)6-3-2-4-8-6;7-6(8)3-1-4-2-5-3;1-2-3;1-2/h2-8,10-11H,9H2,1H3,(H,25,28);2-4,6-7H,5H2,1H3;2-4,6-7H,5,16H2,1H3;3-6H,2H2,1H3;3-5H,2,6H2,1H3;2-4H,5H2,1H3;1-4H,(H,10,11);3-4H2,1-2H3;2-4H,1H2;1-2H,(H,4,5);3H,2H2,1H3;2H,1H2/q;;;;;;;;+1;;;.

What are the key properties of 1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole?

1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole has a molecular weight of 2253.81 g/mol, XLogP of 18.86, 25 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene;diethyl oxalate;ethanol;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-N-[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4-nitroimidazole;5-nitro-1H-imidazole is sourced from PubChem (CID 160717420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).