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

C11H13FN2O3 — CID 140667963

IUPAC5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=CC2CCCCC2F)C(=O)N1
InChIInChI=1S/C11H13FN2O3/c12-8-4-2-1-3-6(8)5-7-9(15)13-11(17)14-10(7)16/h5-6,8H,1-4H2,(H2,13,14,15,16,17)
InChIKeyPGHAJBMEEXWIFI-UHFFFAOYSA-N
MW240.23 g/mol
LogP0.81
Rot. Bonds1

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

5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 140667963) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID140667963
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=CC2CCCCC2F)C(=O)N1
InChIInChI=1S/C11H13FN2O3/c12-8-4-2-1-3-6(8)5-7-9(15)13-11(17)14-10(7)16/h5-6,8H,1-4H2,(H2,13,14,15,16,17)
InChIKeyPGHAJBMEEXWIFI-UHFFFAOYSA-N
XLogP0.81
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 50.81
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 140667963) is 5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=CC2CCCCC2F)C(=O)N1.
What is the InChIKey of 5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is PGHAJBMEEXWIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c12-8-4-2-1-3-6(8)5-7-9(15)13-11(17)14-10(7)16/h5-6,8H,1-4H2,(H2,13,14,15,16,17).
What are the key properties of 5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 240.23 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 140667963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).