[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate

C12H13F6N3O4 — CID 53342810

IUPAC[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1
InChIInChI=1S/C12H13F6N3O4/c1-10(2,3)6(22)25-9-20-7(23-4-11(13,14)15)19-8(21-9)24-5-12(16,17)18/h4-5H2,1-3H3
InChIKeyVLUGBVSLXQFHGL-UHFFFAOYSA-N
MW377.24 g/mol
LogP2.71
Rot. Bonds5

About [4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate

[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate (PubChem CID 53342810) has the molecular formula C12H13F6N3O4 and a molecular weight of 377.24 g/mol. Its IUPAC name is [4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate
PubChem CID53342810
Molecular FormulaC12H13F6N3O4
Molecular Weight377.24 g/mol
Exact Mass377.08
IUPAC Name[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1
InChIInChI=1S/C12H13F6N3O4/c1-10(2,3)6(22)25-9-20-7(23-4-11(13,14)15)19-8(21-9)24-5-12(16,17)18/h4-5H2,1-3H3
InChIKeyVLUGBVSLXQFHGL-UHFFFAOYSA-N
XLogP2.71
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate (CID 53342810) is [4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1.
What is the InChIKey of [4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate?
The InChIKey is VLUGBVSLXQFHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N3O4/c1-10(2,3)6(22)25-9-20-7(23-4-11(13,14)15)19-8(21-9)24-5-12(16,17)18/h4-5H2,1-3H3.
What are the key properties of [4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate?
[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate has a molecular weight of 377.24 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 53342810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).