1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

C11H7F3N2O3 — CID 5189254

IUPAC1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)6-2-1-3-7(4-6)16-9(18)5-8(17)15-10(16)19/h1-4H,5H2,(H,15,17,19)
InChIKeyFTXXBLMVXODILI-UHFFFAOYSA-N
MW272.18 g/mol
LogP1.68
Rot. Bonds1

About 1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 5189254) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
PubChem CID5189254
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)6-2-1-3-7(4-6)16-9(18)5-8(17)15-10(16)19/h1-4H,5H2,(H,15,17,19)
InChIKeyFTXXBLMVXODILI-UHFFFAOYSA-N
XLogP1.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
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-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (CID 5189254) is 1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is FTXXBLMVXODILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)6-2-1-3-7(4-6)16-9(18)5-8(17)15-10(16)19/h1-4H,5H2,(H,15,17,19).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 272.18 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5189254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).