3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile

C14H15BF3NO2 — CID 11208698

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile
SMILESCC1(C)OB(c2cc(C#N)cc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H15BF3NO2/c1-12(2)13(3,4)21-15(20-12)11-6-9(8-19)5-10(7-11)14(16,17)18/h5-7H,1-4H3
InChIKeyPDRFNTUDMWZDSL-UHFFFAOYSA-N
MW297.09 g/mol
LogP2.88
Rot. Bonds1

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 11208698) has the molecular formula C14H15BF3NO2 and a molecular weight of 297.09 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID11208698
Molecular FormulaC14H15BF3NO2
Molecular Weight297.09 g/mol
Exact Mass297.11
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile
SMILESCC1(C)OB(c2cc(C#N)cc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H15BF3NO2/c1-12(2)13(3,4)21-15(20-12)11-6-9(8-19)5-10(7-11)14(16,17)18/h5-7H,1-4H3
InChIKeyPDRFNTUDMWZDSL-UHFFFAOYSA-N
XLogP2.88
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.09
LogP ≤ 52.88
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 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile (CID 11208698) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile is CC1(C)OB(c2cc(C#N)cc(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is PDRFNTUDMWZDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BF3NO2/c1-12(2)13(3,4)21-15(20-12)11-6-9(8-19)5-10(7-11)14(16,17)18/h5-7H,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 297.09 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11208698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).