[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate

C₁₄H₁₉BF₂O₅S — CID 174985042

About [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate

[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate (PubChem CID 174985042) has the molecular formula C₁₄H₁₉BF₂O₅S and a molecular weight of 348.18 g/mol. Its IUPAC name is [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate.

Molecular Properties

• Compound Name: [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate
• PubChem CID: 174985042
• Molecular Formula: C₁₄H₁₉BF₂O₅S
• Molecular Weight: 348.18 g/mol
• Exact Mass: 348.10
• IUPAC Name: [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate
• SMILES: CCC(=O)Oc1sc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)F
• InChI: InChI=1S/C14H19BF2O5S/c1-6-10(18)20-11-8(19-12(16)17)7-9(23-11)15-21-13(2,3)14(4,5)22-15/h7,12H,6H2,1-5H3
• InChIKey: NNNLWAPCPHQTJG-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 53.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.18
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate?

The IUPAC name of [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate (CID 174985042) is [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate.

What is the SMILES notation for [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate?

The canonical SMILES for [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate is CCC(=O)Oc1sc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)F.

What is the InChIKey of [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate?

The InChIKey is NNNLWAPCPHQTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF2O5S/c1-6-10(18)20-11-8(19-12(16)17)7-9(23-11)15-21-13(2,3)14(4,5)22-15/h7,12H,6H2,1-5H3.

What are the key properties of [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate?

[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate has a molecular weight of 348.18 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate is sourced from PubChem (CID 174985042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174985042 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.