5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine

C12H17BF3N3O2 — CID 46739650

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(NCC(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C12H17BF3N3O2/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,(H,17,18,19)
InChIKeyCLROMBSCGHZMME-UHFFFAOYSA-N
MW303.09 g/mol
LogP1.75
Rot. Bonds3

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine (PubChem CID 46739650) has the molecular formula C12H17BF3N3O2 and a molecular weight of 303.09 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
PubChem CID46739650
Molecular FormulaC12H17BF3N3O2
Molecular Weight303.09 g/mol
Exact Mass303.14
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(NCC(F)(F)F)nc2)OC1(C)C
InChIInChI=1S/C12H17BF3N3O2/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,(H,17,18,19)
InChIKeyCLROMBSCGHZMME-UHFFFAOYSA-N
XLogP1.75
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.09
LogP ≤ 51.75
H-Bond Donors ≤ 51
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)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine (CID 46739650) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine is CC1(C)OB(c2cnc(NCC(F)(F)F)nc2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
The InChIKey is CLROMBSCGHZMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF3N3O2/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,(H,17,18,19).
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine has a molecular weight of 303.09 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 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)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine is sourced from PubChem (CID 46739650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).