6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine

C13H15BF3N3O2 — CID 131431874

IUPAC6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine
SMILESCC1(C)OB(c2cnc3nc(C(F)(F)F)cn3c2)OC1(C)C
InChIInChI=1S/C13H15BF3N3O2/c1-11(2)12(3,4)22-14(21-11)8-5-18-10-19-9(13(15,16)17)7-20(10)6-8/h5-7H,1-4H3
InChIKeyAPVABVIYOXVLKA-UHFFFAOYSA-N
MW313.09 g/mol
LogP2.05
Rot. Bonds1

About 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine (PubChem CID 131431874) has the molecular formula C13H15BF3N3O2 and a molecular weight of 313.09 g/mol. Its IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine
PubChem CID131431874
Molecular FormulaC13H15BF3N3O2
Molecular Weight313.09 g/mol
Exact Mass313.12
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine
SMILESCC1(C)OB(c2cnc3nc(C(F)(F)F)cn3c2)OC1(C)C
InChIInChI=1S/C13H15BF3N3O2/c1-11(2)12(3,4)22-14(21-11)8-5-18-10-19-9(13(15,16)17)7-20(10)6-8/h5-7H,1-4H3
InChIKeyAPVABVIYOXVLKA-UHFFFAOYSA-N
XLogP2.05
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.09
LogP ≤ 52.05
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 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine?
The IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine (CID 131431874) is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine?
The canonical SMILES for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine is CC1(C)OB(c2cnc3nc(C(F)(F)F)cn3c2)OC1(C)C.
What is the InChIKey of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine?
The InChIKey is APVABVIYOXVLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF3N3O2/c1-11(2)12(3,4)22-14(21-11)8-5-18-10-19-9(13(15,16)17)7-20(10)6-8/h5-7H,1-4H3.
What are the key properties of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine?
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine has a molecular weight of 313.09 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 131431874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).