5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C13H14F2N2O3 — CID 140667931

IUPAC5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/C2C(F)CCCC2F)C(=O)N1
InChIInChI=1S/C13H14F2N2O3/c14-9-5-2-6-10(15)7(9)3-1-4-8-11(18)16-13(20)17-12(8)19/h1,3-4,7,9-10H,2,5-6H2,(H2,16,17,18,19,20)/b3-1+
InChIKeyYTFVECYWIJNOGS-HNQUOIGGSA-N
MW284.26 g/mol
LogP1.31
Rot. Bonds2

About 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 140667931) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID140667931
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/C2C(F)CCCC2F)C(=O)N1
InChIInChI=1S/C13H14F2N2O3/c14-9-5-2-6-10(15)7(9)3-1-4-8-11(18)16-13(20)17-12(8)19/h1,3-4,7,9-10H,2,5-6H2,(H2,16,17,18,19,20)/b3-1+
InChIKeyYTFVECYWIJNOGS-HNQUOIGGSA-N
XLogP1.31
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.31
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-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 140667931) is 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C/C=C/C2C(F)CCCC2F)C(=O)N1.
What is the InChIKey of 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YTFVECYWIJNOGS-HNQUOIGGSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c14-9-5-2-6-10(15)7(9)3-1-4-8-11(18)16-13(20)17-12(8)19/h1,3-4,7,9-10H,2,5-6H2,(H2,16,17,18,19,20)/b3-1+.
What are the key properties of 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 284.26 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 140667931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).