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

C17H18BF3NO5- — CID 154372303

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

N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 154372303) has the molecular formula C17H18BF3NO5- and a molecular weight of 384.14 g/mol. Its IUPAC name is N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
• PubChem CID: 154372303
• Molecular Formula: C17H18BF3NO5-
• Molecular Weight: 384.14 g/mol
• Exact Mass: 384.12
• IUPAC Name: N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
• SMILES: CC1(C)OB(c2cc(C(F)(F)F)c3oc(CNC(=O)[O-])cc3c2)OC1(C)C
• InChI: InChI=1S/C17H19BF3NO5/c1-15(2)16(3,4)27-18(26-15)10-5-9-6-11(8-22-14(23)24)25-13(9)12(7-10)17(19,20)21/h5-7,22H,8H2,1-4H3,(H,23,24)/p-1
• InChIKey: FLGBXRFPLOGBEB-UHFFFAOYSA-M
• XLogP: 2.18
• TPSA: 83.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.14
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
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 N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate?

The IUPAC name of N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate (CID 154372303) is N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate.

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

The canonical SMILES for N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate is CC1(C)OB(c2cc(C(F)(F)F)c3oc(CNC(=O)[O-])cc3c2)OC1(C)C.

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

The InChIKey is FLGBXRFPLOGBEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19BF3NO5/c1-15(2)16(3,4)27-18(26-15)10-5-9-6-11(8-22-14(23)24)25-13(9)12(7-10)17(19,20)21/h5-7,22H,8H2,1-4H3,(H,23,24)/p-1.

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

N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 384.14 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 154372303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).