2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)

C77H78BBr6Cl7F12N14O8 — CID 172954246

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)

2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole) (PubChem CID 172954246) has the molecular formula C77H78BBr6Cl7F12N14O8 and a molecular weight of 2293.94 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole).

Molecular Properties

• Compound Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)
• PubChem CID: 172954246
• Molecular Formula: C77H78BBr6Cl7F12N14O8
• Molecular Weight: 2293.94 g/mol
• Exact Mass: 2283.89
• IUPAC Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)
• SMILES: C=C(Br)C(F)(F)F.C=C(c1cn(C)nc1C)C(F)(F)F.C=C(c1cn(C)nc1C)C(F)(F)F.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.Cc1nn(C)cc1C1(C)CC(c2ccc(Cl)c(Br)c2)=NO1.NCC(=O)NCC(F)(F)F.O/N=C(\Cl)c1ccc(Cl)c(Br)c1.O/N=C(\Cl)c1ccc(Cl)c(Br)c1.O/N=C/c1ccc(Cl)c(Br)c1.O=Cc1ccc(Cl)c(Br)c1
• InChI: InChI=1S/C15H15BrClN3O.C11H19BN2O2.2C8H9F3N2.2C7H4BrCl2NO.C7H5BrClNO.C7H4BrClO.C4H7F3N2O.C3H2BrF3/c1-9-11(8-20(3)18-9)15(2)7-14(19-21-15)10-4-5-13(17)12(16)6-10;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12;2*1-5(8(9,10)11)7-4-13(3)12-6(7)2;2*8-5-3-4(7(10)11-12)1-2-6(5)9;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;1-2(4)3(5,6)7/h4-6,8H,7H2,1-3H3;7H,1-6H3;2*4H,1H2,2-3H3;2*1-3,12H;1-4,11H;1-4H;1-2,8H2,(H,9,10);1H2/b;;;;2*11-7-;10-4+
• InChIKey: ZCCGZFKDRJGPDY-JRQKGNMFSA-N
• XLogP: 24.68
• TPSA: 281.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2293.94
LogP ≤ 5	24.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)?

The IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole) (CID 172954246) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole).

What is the SMILES notation for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)?

The canonical SMILES for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole) is C=C(Br)C(F)(F)F.C=C(c1cn(C)nc1C)C(F)(F)F.C=C(c1cn(C)nc1C)C(F)(F)F.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.Cc1nn(C)cc1C1(C)CC(c2ccc(Cl)c(Br)c2)=NO1.NCC(=O)NCC(F)(F)F.O/N=C(\Cl)c1ccc(Cl)c(Br)c1.O/N=C(\Cl)c1ccc(Cl)c(Br)c1.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;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)?

The InChIKey is ZCCGZFKDRJGPDY-JRQKGNMFSA-N. The full InChI is InChI=1S/C15H15BrClN3O.C11H19BN2O2.2C8H9F3N2.2C7H4BrCl2NO.C7H5BrClNO.C7H4BrClO.C4H7F3N2O.C3H2BrF3/c1-9-11(8-20(3)18-9)15(2)7-14(19-21-15)10-4-5-13(17)12(16)6-10;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12;2*1-5(8(9,10)11)7-4-13(3)12-6(7)2;2*8-5-3-4(7(10)11-12)1-2-6(5)9;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;1-2(4)3(5,6)7/h4-6,8H,7H2,1-3H3;7H,1-6H3;2*4H,1H2,2-3H3;2*1-3,12H;1-4,11H;1-4H;1-2,8H2,(H,9,10);1H2/b;;;;2*11-7-;10-4+;;;.

What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)?

2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole) has a molecular weight of 2293.94 g/mol, XLogP of 24.68, 11 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-bromo-4-chlorobenzaldehyde;bis((1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride);3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(3-bromo-4-chlorophenyl)methylidene]hydroxylamine;2-bromo-3,3,3-trifluoroprop-1-ene;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole) is sourced from PubChem (CID 172954246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).