2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate

C93H97Br5Cl4F6N16O12 — CID 172919752

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate

2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate (PubChem CID 172919752) has the molecular formula C93H97Br5Cl4F6N16O12 and a molecular weight of 2286.22 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
• PubChem CID: 172919752
• Molecular Formula: C93H97Br5Cl4F6N16O12
• Molecular Weight: 2286.22 g/mol
• Exact Mass: 2278.20
• IUPAC Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
• SMILES: C=C(c1cc(C)nn1C)C(F)(F)F.COC(=O)c1cc(C2=NOC(C)(c3cc(C)nn3C)C2)ccc1C.Cc1cc(C2(C)CC(c3ccc(C)c(Br)c3)=NO2)n(C)n1.Cc1cc(C2(C)CC(c3ccc(C)c(C(=O)O)c3)=NO2)n(C)n1.Cc1ccc(/C(Cl)=N/O)cc1Br.Cc1ccc(/C(Cl)=N/O)cc1Br.NCC(=O)NCC(F)(F)F.O/N=C/c1ccc(Cl)c(Br)c1.O=Cc1ccc(Cl)c(Br)c1
• InChI: InChI=1S/C18H21N3O3.C17H19N3O3.C16H18BrN3O.2C8H7BrClNO.C8H9F3N2.C7H5BrClNO.C7H4BrClO.C4H7F3N2O/c1-11-6-7-13(9-14(11)17(22)23-5)15-10-18(3,24-20-15)16-8-12(2)19-21(16)4;1-10-5-6-12(8-13(10)16(21)22)14-9-17(3,23-19-14)15-7-11(2)18-20(15)4;1-10-5-6-12(8-13(10)17)14-9-16(3,21-19-14)15-7-11(2)18-20(15)4;2*1-5-2-3-6(4-7(5)9)8(10)11-12;1-5-4-7(13(3)12-5)6(2)8(9,10)11;8-6-3-5(4-10-11)1-2-7(6)9;8-6-3-5(4-10)1-2-7(6)9;5-4(6,7)2-9-3(10)1-8/h6-9H,10H2,1-5H3;5-8H,9H2,1-4H3,(H,21,22);5-8H,9H2,1-4H3;2*2-4,12H,1H3;4H,2H2,1,3H3;1-4,11H;1-4H;1-2,8H2,(H,9,10)/b;;;2*11-8-;;10-4+
• InChIKey: YWUUMRDRVVJJKN-UFNCFWNZSA-N
• XLogP: 23.49
• TPSA: 369.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2286.22
LogP ≤ 5	23.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate?

The IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate (CID 172919752) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate.

What is the SMILES notation for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate?

The canonical SMILES for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate is C=C(c1cc(C)nn1C)C(F)(F)F.COC(=O)c1cc(C2=NOC(C)(c3cc(C)nn3C)C2)ccc1C.Cc1cc(C2(C)CC(c3ccc(C)c(Br)c3)=NO2)n(C)n1.Cc1cc(C2(C)CC(c3ccc(C)c(C(=O)O)c3)=NO2)n(C)n1.Cc1ccc(/C(Cl)=N/O)cc1Br.Cc1ccc(/C(Cl)=N/O)cc1Br.NCC(=O)NCC(F)(F)F.O/N=C/c1ccc(Cl)c(Br)c1.O=Cc1ccc(Cl)c(Br)c1.

What is the InChIKey of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate?

The InChIKey is YWUUMRDRVVJJKN-UFNCFWNZSA-N. The full InChI is InChI=1S/C18H21N3O3.C17H19N3O3.C16H18BrN3O.2C8H7BrClNO.C8H9F3N2.C7H5BrClNO.C7H4BrClO.C4H7F3N2O/c1-11-6-7-13(9-14(11)17(22)23-5)15-10-18(3,24-20-15)16-8-12(2)19-21(16)4;1-10-5-6-12(8-13(10)16(21)22)14-9-17(3,23-19-14)15-7-11(2)18-20(15)4;1-10-5-6-12(8-13(10)17)14-9-16(3,21-19-14)15-7-11(2)18-20(15)4;2*1-5-2-3-6(4-7(5)9)8(10)11-12;1-5-4-7(13(3)12-5)6(2)8(9,10)11;8-6-3-5(4-10-11)1-2-7(6)9;8-6-3-5(4-10)1-2-7(6)9;5-4(6,7)2-9-3(10)1-8/h6-9H,10H2,1-5H3;5-8H,9H2,1-4H3,(H,21,22);5-8H,9H2,1-4H3;2*2-4,12H,1H3;4H,2H2,1,3H3;1-4,11H;1-4H;1-2,8H2,(H,9,10)/b;;;2*11-8-;;10-4+;;.

What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate?

2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate has a molecular weight of 2286.22 g/mol, XLogP of 23.49, 15 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);3-(3-bromo-4-methylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;methyl 5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 172919752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).