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

C15H18F2N2O3 — CID 140667926

IUPAC5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=C/C=C/C2C(F)CCCC2F)C(=O)N(C)C1=O
InChIInChI=1S/C15H18F2N2O3/c1-18-13(20)10(14(21)19(2)15(18)22)6-3-5-9-11(16)7-4-8-12(9)17/h3,5-6,9,11-12H,4,7-8H2,1-2H3/b5-3+
InChIKeyACGPJQNQTMUUNX-HWKANZROSA-N
MW312.32 g/mol
LogP2.00
Rot. Bonds2

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

5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 140667926) has the molecular formula C15H18F2N2O3 and a molecular weight of 312.32 g/mol. Its IUPAC name is 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID140667926
Molecular FormulaC15H18F2N2O3
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=C/C=C/C2C(F)CCCC2F)C(=O)N(C)C1=O
InChIInChI=1S/C15H18F2N2O3/c1-18-13(20)10(14(21)19(2)15(18)22)6-3-5-9-11(16)7-4-8-12(9)17/h3,5-6,9,11-12H,4,7-8H2,1-2H3/b5-3+
InChIKeyACGPJQNQTMUUNX-HWKANZROSA-N
XLogP2.00
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
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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Related Compounds

5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 140667914
(5E)-1-ethyl-5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667920
5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 140667931
(5E)-1-ethyl-5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 140667934
1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667936
(5E)-1-ethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667938
(5E)-1-ethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 140667942
5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 140667946
5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 140667947
5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 140667952
(5E)-1-ethyl-5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 140667969
5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667981

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 140667926) is 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=C/C=C/C2C(F)CCCC2F)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ACGPJQNQTMUUNX-HWKANZROSA-N. The full InChI is InChI=1S/C15H18F2N2O3/c1-18-13(20)10(14(21)19(2)15(18)22)6-3-5-9-11(16)7-4-8-12(9)17/h3,5-6,9,11-12H,4,7-8H2,1-2H3/b5-3+.
What are the key properties of 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 312.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 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-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 140667926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).