1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one

C13H17F3N2O — CID 154991826

IUPAC1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)C1CN(CC)C(=O)N1
InChIInChI=1S/C13H17F3N2O/c1-4-10(7-6-9(3)13(14,15)16)11-8-18(5-2)12(19)17-11/h4,6-7,11H,1,5,8H2,2-3H3,(H,17,19)/b9-6+,10-7+
InChIKeyTXUMCQKXVHGLDS-KZZDLZNXSA-N
MW274.29 g/mol
LogP3.02
Rot. Bonds4

About 1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one

1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one (PubChem CID 154991826) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one
PubChem CID154991826
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)C1CN(CC)C(=O)N1
InChIInChI=1S/C13H17F3N2O/c1-4-10(7-6-9(3)13(14,15)16)11-8-18(5-2)12(19)17-11/h4,6-7,11H,1,5,8H2,2-3H3,(H,17,19)/b9-6+,10-7+
InChIKeyTXUMCQKXVHGLDS-KZZDLZNXSA-N
XLogP3.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one?
The IUPAC name of 1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one (CID 154991826) is 1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one.
What is the SMILES notation for 1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one?
The canonical SMILES for 1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one is C=C/C(=C\C=C(/C)C(F)(F)F)C1CN(CC)C(=O)N1.
What is the InChIKey of 1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one?
The InChIKey is TXUMCQKXVHGLDS-KZZDLZNXSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-4-10(7-6-9(3)13(14,15)16)11-8-18(5-2)12(19)17-11/h4,6-7,11H,1,5,8H2,2-3H3,(H,17,19)/b9-6+,10-7+.
What are the key properties of 1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one?
1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one has a molecular weight of 274.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]imidazolidin-2-one is sourced from PubChem (CID 154991826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).