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

C11H14BF3N2O2 — CID 131699802

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine
SMILESCC1(C)OB(c2cncnc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C11H14BF3N2O2/c1-9(2)10(3,4)19-12(18-9)7-5-16-6-17-8(7)11(13,14)15/h5-6H,1-4H3
InChIKeyVBOQKPKWTUNUGO-UHFFFAOYSA-N
MW274.05 g/mol
LogP1.79
Rot. Bonds1

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

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine (PubChem CID 131699802) has the molecular formula C11H14BF3N2O2 and a molecular weight of 274.05 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine
PubChem CID131699802
Molecular FormulaC11H14BF3N2O2
Molecular Weight274.05 g/mol
Exact Mass274.11
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine
SMILESCC1(C)OB(c2cncnc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C11H14BF3N2O2/c1-9(2)10(3,4)19-12(18-9)7-5-16-6-17-8(7)11(13,14)15/h5-6H,1-4H3
InChIKeyVBOQKPKWTUNUGO-UHFFFAOYSA-N
XLogP1.79
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.05
LogP ≤ 51.79
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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine (CID 131699802) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine is CC1(C)OB(c2cncnc2C(F)(F)F)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is VBOQKPKWTUNUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF3N2O2/c1-9(2)10(3,4)19-12(18-9)7-5-16-6-17-8(7)11(13,14)15/h5-6H,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 274.05 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 131699802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).