5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione

C11H5F3N2O3 — CID 46191906

IUPAC5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(F)c(F)c2F)C(=O)N1
InChIInChI=1S/C11H5F3N2O3/c12-6-2-1-4(7(13)8(6)14)3-5-9(17)15-11(19)16-10(5)18/h1-3H,(H2,15,16,17,18,19)
InChIKeyXMINKEOQRXKEQX-UHFFFAOYSA-N
MW270.17 g/mol
LogP0.85
Rot. Bonds1

About 5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 46191906) has the molecular formula C11H5F3N2O3 and a molecular weight of 270.17 g/mol. Its IUPAC name is 5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID46191906
Molecular FormulaC11H5F3N2O3
Molecular Weight270.17 g/mol
Exact Mass270.03
IUPAC Name5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(F)c(F)c2F)C(=O)N1
InChIInChI=1S/C11H5F3N2O3/c12-6-2-1-4(7(13)8(6)14)3-5-9(17)15-11(19)16-10(5)18/h1-3H,(H2,15,16,17,18,19)
InChIKeyXMINKEOQRXKEQX-UHFFFAOYSA-N
XLogP0.85
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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5-Benzylidene-2-thioxodihydropyrimidine-4,6(1h,5h)-dione
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1-allyl-5-(3-phenyl-2-propen-1-ylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
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5-[(4-Fluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
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CID 676832
1,3-Dimethyl-5-(3-phenyl-allylidene)-pyrimidine-2,4,6-trione
CID 678009
1,3-Dimethyl-5-(phenylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2784955
5-(3-Bromo-benzylidene)-pyrimidine-2,4,6-trione
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1-methyl-5-(4-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 877881

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 46191906) is 5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(F)c(F)c2F)C(=O)N1.
What is the InChIKey of 5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XMINKEOQRXKEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N2O3/c12-6-2-1-4(7(13)8(6)14)3-5-9(17)15-11(19)16-10(5)18/h1-3H,(H2,15,16,17,18,19).
What are the key properties of 5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 270.17 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,4-trifluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 46191906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).