5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane

C14H16BF3O2 — CID 24999076

IUPAC5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane
SMILESCC1(C)COB(/C=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C14H16BF3O2/c1-13(2)9-19-15(20-10-13)8-7-11-3-5-12(6-4-11)14(16,17)18/h3-8H,9-10H2,1-2H3/b8-7+
InChIKeyVIQORERZPOQLEB-BQYQJAHWSA-N
MW284.09 g/mol
LogP3.82
Rot. Bonds2

About 5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane

5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane (PubChem CID 24999076) has the molecular formula C14H16BF3O2 and a molecular weight of 284.09 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane
PubChem CID24999076
Molecular FormulaC14H16BF3O2
Molecular Weight284.09 g/mol
Exact Mass284.12
IUPAC Name5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane
SMILESCC1(C)COB(/C=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C14H16BF3O2/c1-13(2)9-19-15(20-10-13)8-7-11-3-5-12(6-4-11)14(16,17)18/h3-8H,9-10H2,1-2H3/b8-7+
InChIKeyVIQORERZPOQLEB-BQYQJAHWSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane?
The IUPAC name of 5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane (CID 24999076) is 5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane.
What is the SMILES notation for 5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane?
The canonical SMILES for 5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane is CC1(C)COB(/C=C/c2ccc(C(F)(F)F)cc2)OC1.
What is the InChIKey of 5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane?
The InChIKey is VIQORERZPOQLEB-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16BF3O2/c1-13(2)9-19-15(20-10-13)8-7-11-3-5-12(6-4-11)14(16,17)18/h3-8H,9-10H2,1-2H3/b8-7+.
What are the key properties of 5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane?
5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane has a molecular weight of 284.09 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborinane is sourced from PubChem (CID 24999076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).