4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane

C21H24BF3O2 — CID 145112478

About 4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 145112478) has the molecular formula C21H24BF3O2 and a molecular weight of 376.23 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane
• PubChem CID: 145112478
• Molecular Formula: C21H24BF3O2
• Molecular Weight: 376.23 g/mol
• Exact Mass: 376.18
• IUPAC Name: 4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane
• SMILES: CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H24BF3O2/c1-14(16-7-6-8-17(13-16)21(23,24)25)15-9-11-18(12-10-15)22-26-19(2,3)20(4,5)27-22/h6-14H,1-5H3
• InChIKey: WILHZWDYWNVDGQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.23
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane (CID 145112478) is 4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane is CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane?

The InChIKey is WILHZWDYWNVDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BF3O2/c1-14(16-7-6-8-17(13-16)21(23,24)25)15-9-11-18(12-10-15)22-26-19(2,3)20(4,5)27-22/h6-14H,1-5H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 376.23 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 145112478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).