4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane

C22H22BF3O3 — CID 68552876

IUPAC4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)OC1(C)C
InChIInChI=1S/C22H22BF3O3/c1-20(2)21(3,4)29-23(28-20)18-9-6-10-19-17(18)13-16(27-19)12-14-7-5-8-15(11-14)22(24,25)26/h5-11,13H,12H2,1-4H3
InChIKeyYRNHXDZHSKNCQY-UHFFFAOYSA-N
MW402.22 g/mol
LogP5.34
Rot. Bonds3

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

4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane (PubChem CID 68552876) has the molecular formula C22H22BF3O3 and a molecular weight of 402.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane
PubChem CID68552876
Molecular FormulaC22H22BF3O3
Molecular Weight402.22 g/mol
Exact Mass402.16
IUPAC Name4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)OC1(C)C
InChIInChI=1S/C22H22BF3O3/c1-20(2)21(3,4)29-23(28-20)18-9-6-10-19-17(18)13-16(27-19)12-14-7-5-8-15(11-14)22(24,25)26/h5-11,13H,12H2,1-4H3
InChIKeyYRNHXDZHSKNCQY-UHFFFAOYSA-N
XLogP5.34
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.22
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane (CID 68552876) is 4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane?
The InChIKey is YRNHXDZHSKNCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BF3O3/c1-20(2)21(3,4)29-23(28-20)18-9-6-10-19-17(18)13-16(27-19)12-14-7-5-8-15(11-14)22(24,25)26/h5-11,13H,12H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane has a molecular weight of 402.22 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 68552876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).