5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine

C12H16BF3N2O3 — CID 53216765

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
SMILESCC1(C)OB(c2cnc(OCC(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C12H16BF3N2O3/c1-10(2)11(3,4)21-13(20-10)8-5-17-9(18-6-8)19-7-12(14,15)16/h5-6H,7H2,1-4H3
InChIKeyUUQOITROLSGZDD-UHFFFAOYSA-N
MW304.08 g/mol
LogP1.72
Rot. Bonds3

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine (PubChem CID 53216765) has the molecular formula C12H16BF3N2O3 and a molecular weight of 304.08 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
PubChem CID53216765
Molecular FormulaC12H16BF3N2O3
Molecular Weight304.08 g/mol
Exact Mass304.12
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
SMILESCC1(C)OB(c2cnc(OCC(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C12H16BF3N2O3/c1-10(2)11(3,4)21-13(20-10)8-5-17-9(18-6-8)19-7-12(14,15)16/h5-6H,7H2,1-4H3
InChIKeyUUQOITROLSGZDD-UHFFFAOYSA-N
XLogP1.72
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.08
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine (CID 53216765) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine is CC1(C)OB(c2cnc(OCC(F)(F)F)nc2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine?
The InChIKey is UUQOITROLSGZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3N2O3/c1-10(2)11(3,4)21-13(20-10)8-5-17-9(18-6-8)19-7-12(14,15)16/h5-6H,7H2,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine has a molecular weight of 304.08 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine is sourced from PubChem (CID 53216765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).