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

C11H14F3N3O2 — CID 170346507

IUPAC(E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal
SMILESCN1/C(=C\C=C(\N)C=O)C(=O)NC1(C)CC(F)(F)F
InChIInChI=1S/C11H14F3N3O2/c1-10(6-11(12,13)14)16-9(19)8(17(10)2)4-3-7(15)5-18/h3-5H,6,15H2,1-2H3,(H,16,19)/b7-3+,8-4-
InChIKeyZIJIUCPSUPGULO-JHYGWMECSA-N
MW277.25 g/mol
LogP0.64
Rot. Bonds3

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

(E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal (PubChem CID 170346507) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is (E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal.

Molecular Properties

Compound Name(E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal
PubChem CID170346507
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name(E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal
SMILESCN1/C(=C\C=C(\N)C=O)C(=O)NC1(C)CC(F)(F)F
InChIInChI=1S/C11H14F3N3O2/c1-10(6-11(12,13)14)16-9(19)8(17(10)2)4-3-7(15)5-18/h3-5H,6,15H2,1-2H3,(H,16,19)/b7-3+,8-4-
InChIKeyZIJIUCPSUPGULO-JHYGWMECSA-N
XLogP0.64
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

6-amino-3-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 134381757
6-amino-3-methyl-3-(trifluoromethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 134381779
(Z,4E)-4-chloro-4-[2,3-dimethyl-5-oxo-2-(trifluoromethyl)imidazolidin-4-ylidene]-2-methylbut-2-enal
CID 142483397
3,6-dimethyl-3-(trifluoromethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 147577728
3,6-dimethyl-3-(2,2,2-trifluoroethyl)-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 147681174
ethane;(Z,4Z)-4-(2,2,3-trimethyl-5-oxoimidazolidin-4-ylidene)but-2-enal
CID 178760942
(Z,4Z)-4-(2,2,3-trimethyl-5-oxoimidazolidin-4-ylidene)but-2-enal
CID 178760943

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal?
The IUPAC name of (E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal (CID 170346507) is (E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal.
What is the SMILES notation for (E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal?
The canonical SMILES for (E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal is CN1/C(=C\C=C(\N)C=O)C(=O)NC1(C)CC(F)(F)F.
What is the InChIKey of (E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal?
The InChIKey is ZIJIUCPSUPGULO-JHYGWMECSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-10(6-11(12,13)14)16-9(19)8(17(10)2)4-3-7(15)5-18/h3-5H,6,15H2,1-2H3,(H,16,19)/b7-3+,8-4-.
What are the key properties of (E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal?
(E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal has a molecular weight of 277.25 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-2-amino-4-[2,3-dimethyl-5-oxo-2-(2,2,2-trifluoroethyl)imidazolidin-4-ylidene]but-2-enal is sourced from PubChem (CID 170346507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).