2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde

C62H50F4N16O8S — CID 157367914

About 2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde

2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde (PubChem CID 157367914) has the molecular formula C62H50F4N16O8S and a molecular weight of 1255.24 g/mol. Its IUPAC name is 2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde
• PubChem CID: 157367914
• Molecular Formula: C62H50F4N16O8S
• Molecular Weight: 1255.24 g/mol
• Exact Mass: 1254.37
• IUPAC Name: 2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde
• SMILES: Cc1cn(-c2ccc(C=O)c3c2OC(F)(F)O3)cn1.Cc1cn(-c2ccc(C=O)c3c2OCC3(F)F)cn1.Cc1cn(-c2ccc(C=O)c3c2ncn3C)cn1.Cc1cn(-c2ccc(C=O)c3c2nnn3C)cn1.Cc1cn(-c2ccc(C=O)c3cnsc23)cn1
• InChI: InChI=1S/C13H10F2N2O2.C13H12N4O.C12H8F2N2O3.C12H11N5O.C12H9N3OS/c1-8-4-17(7-16-8)10-3-2-9(5-18)11-12(10)19-6-13(11,14)15;1-9-5-17(8-14-9)11-4-3-10(6-18)13-12(11)15-7-16(13)2;1-7-4-16(6-15-7)9-3-2-8(5-17)10-11(9)19-12(13,14)18-10;1-8-5-17(7-13-8)10-4-3-9(6-18)12-11(10)14-15-16(12)2;1-8-5-15(7-13-8)11-3-2-9(6-16)10-4-14-17-12(10)11/h2-5,7H,6H2,1H3;3-8H,1-2H3;2-6H,1H3;3-7H,1-2H3;2-7H,1H3
• InChIKey: BJKGRUBXVHGTOL-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 263.56 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.24
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde?

The IUPAC name of 2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde (CID 157367914) is 2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde.

What is the SMILES notation for 2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde?

The canonical SMILES for 2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde is Cc1cn(-c2ccc(C=O)c3c2OC(F)(F)O3)cn1.Cc1cn(-c2ccc(C=O)c3c2OCC3(F)F)cn1.Cc1cn(-c2ccc(C=O)c3c2ncn3C)cn1.Cc1cn(-c2ccc(C=O)c3c2nnn3C)cn1.Cc1cn(-c2ccc(C=O)c3cnsc23)cn1.

What is the InChIKey of 2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde?

The InChIKey is BJKGRUBXVHGTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2.C13H12N4O.C12H8F2N2O3.C12H11N5O.C12H9N3OS/c1-8-4-17(7-16-8)10-3-2-9(5-18)11-12(10)19-6-13(11,14)15;1-9-5-17(8-14-9)11-4-3-10(6-18)13-12(11)15-7-16(13)2;1-7-4-16(6-15-7)9-3-2-8(5-17)10-11(9)19-12(13,14)18-10;1-8-5-17(7-13-8)10-4-3-9(6-18)12-11(10)14-15-16(12)2;1-8-5-15(7-13-8)11-3-2-9(6-16)10-4-14-17-12(10)11/h2-5,7H,6H2,1H3;3-8H,1-2H3;2-6H,1H3;3-7H,1-2H3;2-7H,1H3.

What are the key properties of 2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde?

2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde has a molecular weight of 1255.24 g/mol, XLogP of 10.55, 10 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-7-(4-methylimidazol-1-yl)-1,3-benzodioxole-4-carbaldehyde;3,3-difluoro-7-(4-methylimidazol-1-yl)-2H-1-benzofuran-4-carbaldehyde;7-(4-methylimidazol-1-yl)-1,2-benzothiazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzimidazole-4-carbaldehyde;3-methyl-7-(4-methylimidazol-1-yl)benzotriazole-4-carbaldehyde is sourced from PubChem (CID 157367914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).