1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione

C8H9F3N2O3 — CID 59648904

IUPAC1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)CC(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C8H9F3N2O3/c1-2-12-5(14)3-6(15)13(7(12)16)4-8(9,10)11/h2-4H2,1H3
InChIKeyOKKWYZYJFFZSSB-UHFFFAOYSA-N
MW238.16 g/mol
LogP0.75
Rot. Bonds2

About 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione

1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 59648904) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione
PubChem CID59648904
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)CC(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C8H9F3N2O3/c1-2-12-5(14)3-6(15)13(7(12)16)4-8(9,10)11/h2-4H2,1H3
InChIKeyOKKWYZYJFFZSSB-UHFFFAOYSA-N
XLogP0.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione (CID 59648904) is 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione is CCN1C(=O)CC(=O)N(CC(F)(F)F)C1=O.
What is the InChIKey of 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OKKWYZYJFFZSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-2-12-5(14)3-6(15)13(7(12)16)4-8(9,10)11/h2-4H2,1H3.
What are the key properties of 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione?
1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 238.16 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 59648904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).