2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine

C14H17BF3NO2 — CID 154694947

IUPAC2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine
SMILESCC1(C)OB(/C=C/c2ccc(C(F)(F)F)cn2)OC1(C)C
InChIInChI=1S/C14H17BF3NO2/c1-12(2)13(3,4)21-15(20-12)8-7-11-6-5-10(9-19-11)14(16,17)18/h5-9H,1-4H3/b8-7+
InChIKeyTVAJYTCOXSFGBT-BQYQJAHWSA-N
MW299.10 g/mol
LogP3.74
Rot. Bonds2

About 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine

2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine (PubChem CID 154694947) has the molecular formula C14H17BF3NO2 and a molecular weight of 299.10 g/mol. Its IUPAC name is 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine
PubChem CID154694947
Molecular FormulaC14H17BF3NO2
Molecular Weight299.10 g/mol
Exact Mass299.13
IUPAC Name2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine
SMILESCC1(C)OB(/C=C/c2ccc(C(F)(F)F)cn2)OC1(C)C
InChIInChI=1S/C14H17BF3NO2/c1-12(2)13(3,4)21-15(20-12)8-7-11-6-5-10(9-19-11)14(16,17)18/h5-9H,1-4H3/b8-7+
InChIKeyTVAJYTCOXSFGBT-BQYQJAHWSA-N
XLogP3.74
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.10
LogP ≤ 53.74
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 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine (CID 154694947) is 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine is CC1(C)OB(/C=C/c2ccc(C(F)(F)F)cn2)OC1(C)C.
What is the InChIKey of 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine?
The InChIKey is TVAJYTCOXSFGBT-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17BF3NO2/c1-12(2)13(3,4)21-15(20-12)8-7-11-6-5-10(9-19-11)14(16,17)18/h5-9H,1-4H3/b8-7+.
What are the key properties of 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine?
2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine has a molecular weight of 299.10 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 154694947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).