6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine

C25H32BFN2O4 — CID 144681611

About 6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine

6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine (PubChem CID 144681611) has the molecular formula C25H32BFN2O4 and a molecular weight of 454.35 g/mol. Its IUPAC name is 6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine.

Molecular Properties

• Compound Name: 6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine
• PubChem CID: 144681611
• Molecular Formula: C25H32BFN2O4
• Molecular Weight: 454.35 g/mol
• Exact Mass: 454.24
• IUPAC Name: 6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine
• SMILES: CN(C)c1cc2oc(-c3ccc(F)cc3)c(C=O)c2cc1B1OC(C)(C)C(C)(C)O1.CNC
• InChI: InChI=1S/C23H25BFNO4.C2H7N/c1-22(2)23(3,4)30-24(29-22)18-11-16-17(13-27)21(14-7-9-15(25)10-8-14)28-20(16)12-19(18)26(5)6;1-3-2/h7-13H,1-6H3;3H,1-2H3
• InChIKey: JNKXYVAGMHWDQU-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.35
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine?

The IUPAC name of 6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine (CID 144681611) is 6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine.

What is the SMILES notation for 6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine?

The canonical SMILES for 6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine is CN(C)c1cc2oc(-c3ccc(F)cc3)c(C=O)c2cc1B1OC(C)(C)C(C)(C)O1.CNC.

What is the InChIKey of 6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine?

The InChIKey is JNKXYVAGMHWDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BFNO4.C2H7N/c1-22(2)23(3,4)30-24(29-22)18-11-16-17(13-27)21(14-7-9-15(25)10-8-14)28-20(16)12-19(18)26(5)6;1-3-2/h7-13H,1-6H3;3H,1-2H3.

What are the key properties of 6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine?

6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine has a molecular weight of 454.35 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine is sourced from PubChem (CID 144681611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).