tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate

C21H27BF3NO5 — CID 175226626

About tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate

tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate (PubChem CID 175226626) has the molecular formula C21H27BF3NO5 and a molecular weight of 441.26 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate
• PubChem CID: 175226626
• Molecular Formula: C21H27BF3NO5
• Molecular Weight: 441.26 g/mol
• Exact Mass: 441.19
• IUPAC Name: tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c2o1
• InChI: InChI=1S/C21H27BF3NO5/c1-18(2,3)29-17(27)26(8)15-10-12-9-13(11-14(16(12)28-15)21(23,24)25)22-30-19(4,5)20(6,7)31-22/h9-11H,1-8H3
• InChIKey: QKYSDWPGCCPPMB-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 61.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.26
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate (CID 175226626) is tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate is CN(C(=O)OC(C)(C)C)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c2o1.

What is the InChIKey of tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate?

The InChIKey is QKYSDWPGCCPPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BF3NO5/c1-18(2,3)29-17(27)26(8)15-10-12-9-13(11-14(16(12)28-15)21(23,24)25)22-30-19(4,5)20(6,7)31-22/h9-11H,1-8H3.

What are the key properties of tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate?

tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate has a molecular weight of 441.26 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamate is sourced from PubChem (CID 175226626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).