ethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate

C10H11F3N2O5 — CID 25174892

IUPACethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CC(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C10H11F3N2O5/c1-2-20-8(18)4-14-6(16)3-7(17)15(9(14)19)5-10(11,12)13/h2-5H2,1H3
InChIKeyPALFAPUXCODWGN-UHFFFAOYSA-N
MW296.20 g/mol
LogP0.29
Rot. Bonds4

About ethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate

ethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate (PubChem CID 25174892) has the molecular formula C10H11F3N2O5 and a molecular weight of 296.20 g/mol. Its IUPAC name is ethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate
PubChem CID25174892
Molecular FormulaC10H11F3N2O5
Molecular Weight296.20 g/mol
Exact Mass296.06
IUPAC Nameethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CC(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C10H11F3N2O5/c1-2-20-8(18)4-14-6(16)3-7(17)15(9(14)19)5-10(11,12)13/h2-5H2,1H3
InChIKeyPALFAPUXCODWGN-UHFFFAOYSA-N
XLogP0.29
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate?
The IUPAC name of ethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate (CID 25174892) is ethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate is CCOC(=O)CN1C(=O)CC(=O)N(CC(F)(F)F)C1=O.
What is the InChIKey of ethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate?
The InChIKey is PALFAPUXCODWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O5/c1-2-20-8(18)4-14-6(16)3-7(17)15(9(14)19)5-10(11,12)13/h2-5H2,1H3.
What are the key properties of ethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate?
ethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate has a molecular weight of 296.20 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4,6-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate is sourced from PubChem (CID 25174892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).