(Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal

C11H12ClF3N2O2 — CID 142483397

IUPAC(Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal
SMILESC/C(C=O)=C/C(Cl)=C1/C(=O)NC(C)(C(F)(F)F)N1C
InChIInChI=1S/C11H12ClF3N2O2/c1-6(5-18)4-7(12)8-9(19)16-10(2,17(8)3)11(13,14)15/h4-5H,1-3H3,(H,16,19)/b6-4-,8-7+
InChIKeyVYWMVTUYSGBRMD-IQTBQJLQSA-N
MW296.68 g/mol
LogP1.92
Rot. Bonds2

About (Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal

(Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal (PubChem CID 142483397) has the molecular formula C11H12ClF3N2O2 and a molecular weight of 296.68 g/mol. Its IUPAC name is (Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal.

Molecular Properties

Compound Name(Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal
PubChem CID142483397
Molecular FormulaC11H12ClF3N2O2
Molecular Weight296.68 g/mol
Exact Mass296.05
IUPAC Name(Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal
SMILESC/C(C=O)=C/C(Cl)=C1/C(=O)NC(C)(C(F)(F)F)N1C
InChIInChI=1S/C11H12ClF3N2O2/c1-6(5-18)4-7(12)8-9(19)16-10(2,17(8)3)11(13,14)15/h4-5H,1-3H3,(H,16,19)/b6-4-,8-7+
InChIKeyVYWMVTUYSGBRMD-IQTBQJLQSA-N
XLogP1.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal
CID 170346507

Frequently Asked Questions

What is the IUPAC name of (Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal?
The IUPAC name of (Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal (CID 142483397) is (Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal.
What is the SMILES notation for (Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal?
The canonical SMILES for (Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal is C/C(C=O)=C/C(Cl)=C1/C(=O)NC(C)(C(F)(F)F)N1C.
What is the InChIKey of (Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal?
The InChIKey is VYWMVTUYSGBRMD-IQTBQJLQSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2/c1-6(5-18)4-7(12)8-9(19)16-10(2,17(8)3)11(13,14)15/h4-5H,1-3H3,(H,16,19)/b6-4-,8-7+.
What are the key properties of (Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal?
(Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal has a molecular weight of 296.68 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal is sourced from PubChem (CID 142483397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).