methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate

C18H24BF3O5 — CID 162539856

About methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate

methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate (PubChem CID 162539856) has the molecular formula C18H24BF3O5 and a molecular weight of 388.19 g/mol. Its IUPAC name is methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate.

Molecular Properties

• Compound Name: methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate
• PubChem CID: 162539856
• Molecular Formula: C18H24BF3O5
• Molecular Weight: 388.19 g/mol
• Exact Mass: 388.17
• IUPAC Name: methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate
• SMILES: COC(=O)OCCC(B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C18H24BF3O5/c1-16(2)17(3,4)27-19(26-16)14(10-11-25-15(23)24-5)12-6-8-13(9-7-12)18(20,21)22/h6-9,14H,10-11H2,1-5H3
• InChIKey: RCASQOUBGJHKQB-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.19
LogP ≤ 5	4.59
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 methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate?

The IUPAC name of methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate (CID 162539856) is methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate.

What is the SMILES notation for methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate?

The canonical SMILES for methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate is COC(=O)OCCC(B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate?

The InChIKey is RCASQOUBGJHKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BF3O5/c1-16(2)17(3,4)27-19(26-16)14(10-11-25-15(23)24-5)12-6-8-13(9-7-12)18(20,21)22/h6-9,14H,10-11H2,1-5H3.

What are the key properties of methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate?

methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate has a molecular weight of 388.19 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] carbonate is sourced from PubChem (CID 162539856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).