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

C13H16BF3N2O2 — CID 166595394

IUPAC5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine
SMILESCC1(C)OB(/C=C/c2cnc(C(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C13H16BF3N2O2/c1-11(2)12(3,4)21-14(20-11)6-5-9-7-18-10(19-8-9)13(15,16)17/h5-8H,1-4H3/b6-5+
InChIKeyJDFYDEXZROTMCO-AATRIKPKSA-N
MW300.09 g/mol
LogP3.14
Rot. Bonds2

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

5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 166595394) has the molecular formula C13H16BF3N2O2 and a molecular weight of 300.09 g/mol. Its IUPAC name is 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine
PubChem CID166595394
Molecular FormulaC13H16BF3N2O2
Molecular Weight300.09 g/mol
Exact Mass300.13
IUPAC Name5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine
SMILESCC1(C)OB(/C=C/c2cnc(C(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C13H16BF3N2O2/c1-11(2)12(3,4)21-14(20-11)6-5-9-7-18-10(19-8-9)13(15,16)17/h5-8H,1-4H3/b6-5+
InChIKeyJDFYDEXZROTMCO-AATRIKPKSA-N
XLogP3.14
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine (CID 166595394) is 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine is CC1(C)OB(/C=C/c2cnc(C(F)(F)F)nc2)OC1(C)C.
What is the InChIKey of 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is JDFYDEXZROTMCO-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16BF3N2O2/c1-11(2)12(3,4)21-14(20-11)6-5-9-7-18-10(19-8-9)13(15,16)17/h5-8H,1-4H3/b6-5+.
What are the key properties of 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine?
5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 300.09 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 166595394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).