4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane

C18H22BF3O2 — CID 167313197

About 4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 167313197) has the molecular formula C18H22BF3O2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane
• PubChem CID: 167313197
• Molecular Formula: C18H22BF3O2
• Molecular Weight: 338.18 g/mol
• Exact Mass: 338.17
• IUPAC Name: 4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(C34CC(C(F)(F)F)(C3)C4)cc2)OC1(C)C
• InChI: InChI=1S/C18H22BF3O2/c1-14(2)15(3,4)24-19(23-14)13-7-5-12(6-8-13)16-9-17(10-16,11-16)18(20,21)22/h5-8H,9-11H2,1-4H3
• InChIKey: QXGURYLVDZMLSJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.18
LogP ≤ 5	3.97
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-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane (CID 167313197) is 4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C34CC(C(F)(F)F)(C3)C4)cc2)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane?

The InChIKey is QXGURYLVDZMLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BF3O2/c1-14(2)15(3,4)24-19(23-14)13-7-5-12(6-8-13)16-9-17(10-16,11-16)18(20,21)22/h5-8H,9-11H2,1-4H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 338.18 g/mol, XLogP of 3.97, 2 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-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 167313197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).