1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane

C21H20BF7O — CID 59330230

About 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane (PubChem CID 59330230) has the molecular formula C21H20BF7O and a molecular weight of 432.19 g/mol. Its IUPAC name is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane.

Molecular Properties

• Compound Name: 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane
• PubChem CID: 59330230
• Molecular Formula: C21H20BF7O
• Molecular Weight: 432.19 g/mol
• Exact Mass: 432.15
• IUPAC Name: 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane
• SMILES: CC1(C)CB(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1(C)C
• InChI: InChI=1S/C21H20BF7O/c1-19(2)9-22(10-20(19,3)4)11-5-13(23)17(14(24)6-11)21(28,29)30-12-7-15(25)18(27)16(26)8-12/h5-8H,9-10H2,1-4H3
• InChIKey: AJZCXGRHTPRBHG-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.19
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane?

The IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane (CID 59330230) is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane.

What is the SMILES notation for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane?

The canonical SMILES for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane is CC1(C)CB(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1(C)C.

What is the InChIKey of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane?

The InChIKey is AJZCXGRHTPRBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BF7O/c1-19(2)9-22(10-20(19,3)4)11-5-13(23)17(14(24)6-11)21(28,29)30-12-7-15(25)18(27)16(26)8-12/h5-8H,9-10H2,1-4H3.

What are the key properties of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane?

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane has a molecular weight of 432.19 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane is sourced from PubChem (CID 59330230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).