2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate

C47H39BrF9N9O4 — CID 159192820

About 2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate

2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate (PubChem CID 159192820) has the molecular formula C47H39BrF9N9O4 and a molecular weight of 1044.77 g/mol. Its IUPAC name is 2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate.

Molecular Properties

• Compound Name: 2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate
• PubChem CID: 159192820
• Molecular Formula: C47H39BrF9N9O4
• Molecular Weight: 1044.77 g/mol
• Exact Mass: 1043.22
• IUPAC Name: 2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate
• SMILES: CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ccc(C(F)(F)F)cc2[nH]1.COC(=O)c1cccc2c1CN(c1nc3ccc(C(F)(F)F)cc3[nH]1)C2(C)C.FC(F)(F)c1ccc2nc(Br)[nH]c2c1
• InChI: InChI=1S/C20H18F3N3O2.C19H17F3N4O2.C8H4BrF3N2/c1-19(2)14-6-4-5-12(17(27)28-3)13(14)10-26(19)18-24-15-8-7-11(20(21,22)23)9-16(15)25-18;1-18(2)13-5-3-4-11(16(27)25-28)12(13)9-26(18)17-23-14-7-6-10(19(20,21)22)8-15(14)24-17;9-7-13-5-2-1-4(8(10,11)12)3-6(5)14-7/h4-9H,10H2,1-3H3,(H,24,25);3-8,28H,9H2,1-2H3,(H,23,24)(H,25,27);1-3H,(H,13,14)
• InChIKey: KOHMVMLZYQPMTP-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 168.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.77
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate?

The IUPAC name of 2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate (CID 159192820) is 2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate.

What is the SMILES notation for 2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate?

The canonical SMILES for 2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate is CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ccc(C(F)(F)F)cc2[nH]1.COC(=O)c1cccc2c1CN(c1nc3ccc(C(F)(F)F)cc3[nH]1)C2(C)C.FC(F)(F)c1ccc2nc(Br)[nH]c2c1.

What is the InChIKey of 2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate?

The InChIKey is KOHMVMLZYQPMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2.C19H17F3N4O2.C8H4BrF3N2/c1-19(2)14-6-4-5-12(17(27)28-3)13(14)10-26(19)18-24-15-8-7-11(20(21,22)23)9-16(15)25-18;1-18(2)13-5-3-4-11(16(27)25-28)12(13)9-26(18)17-23-14-7-6-10(19(20,21)22)8-15(14)24-17;9-7-13-5-2-1-4(8(10,11)12)3-6(5)14-7/h4-9H,10H2,1-3H3,(H,24,25);3-8,28H,9H2,1-2H3,(H,23,24)(H,25,27);1-3H,(H,13,14).

What are the key properties of 2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate?

2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate has a molecular weight of 1044.77 g/mol, XLogP of 11.92, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-(trifluoromethyl)-1H-benzimidazole;N-hydroxy-1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate is sourced from PubChem (CID 159192820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).