ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate

C13H16F3N3O2 — CID 171534341

IUPACethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate
SMILESC/C=C(\C=N/c1nc(C(=O)OCC)c(CC)[nH]1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-4-8(13(14,15)16)7-17-12-18-9(5-2)10(19-12)11(20)21-6-3/h4,7H,5-6H2,1-3H3,(H,18,19)/b8-4+,17-7-
InChIKeyAOVFXLWNWDKWHJ-RLAYKJGGSA-N
MW303.28 g/mol
LogP3.36
Rot. Bonds5

About ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate

ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate (PubChem CID 171534341) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate
PubChem CID171534341
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nameethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate
SMILESC/C=C(\C=N/c1nc(C(=O)OCC)c(CC)[nH]1)C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-4-8(13(14,15)16)7-17-12-18-9(5-2)10(19-12)11(20)21-6-3/h4,7H,5-6H2,1-3H3,(H,18,19)/b8-4+,17-7-
InChIKeyAOVFXLWNWDKWHJ-RLAYKJGGSA-N
XLogP3.36
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-tert-butyl-1H-imidazole-4-carboxylate
CID 21031490
ethyl 2-amino-4-ethyl-1H-imidazole-5-carboxylate
CID 137963877
ethyl 2,5-ditert-butyl-1H-imidazole-4-carboxylate
CID 3006267
ethyl 2,5-diisopropyl-1H-imidazole-4-carboxylate
CID 3006269
Methyl 5-(pentafluoroethyl)-2-propyl-1H-imidazole-4-carboxylate
CID 11000624
ethyl 4-acetyl-2-propyl-1H-imidazole-5-carboxylate
CID 10513320
4-(1-Methylethenyl)-2-propyl-1H-imidazole-5-carboxylic acid ethyl ester
CID 10585136
Ethyl 5-(2-methylbut-3-en-2-yl)-1H-imidazole-4-carboxylate
CID 10632169
ethyl 5-propan-2-yl-2-propyl-1H-imidazole-4-carboxylate
CID 10727861
ethyl 4-ethyl-1H-imidazole-5-carboxylate
CID 12615449
ethyl 5-isopropyl-1H-imidazole-4-carboxylate
CID 12615461
Ethyl 4-ethyl-2-propyl-1H-imidazole-5-carboxylate
CID 15379914

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate (CID 171534341) is ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate is C/C=C(\C=N/c1nc(C(=O)OCC)c(CC)[nH]1)C(F)(F)F.
What is the InChIKey of ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate?
The InChIKey is AOVFXLWNWDKWHJ-RLAYKJGGSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-4-8(13(14,15)16)7-17-12-18-9(5-2)10(19-12)11(20)21-6-3/h4,7H,5-6H2,1-3H3,(H,18,19)/b8-4+,17-7-.
What are the key properties of ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate?
ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 171534341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).