ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate

C9H11F3N2O2 — CID 95498234

IUPACethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(CC)[nH]c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-3-5-13-6(8(15)16-4-2)7(14-5)9(10,11)12/h3-4H2,1-2H3,(H,13,14)
InChIKeyCPGMEFZQZCVCFT-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.17
Rot. Bonds3

About ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate

ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (PubChem CID 95498234) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
PubChem CID95498234
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Nameethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(CC)[nH]c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-3-5-13-6(8(15)16-4-2)7(14-5)9(10,11)12/h3-4H2,1-2H3,(H,13,14)
InChIKeyCPGMEFZQZCVCFT-UHFFFAOYSA-N
XLogP2.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (CID 95498234) is ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(CC)[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The InChIKey is CPGMEFZQZCVCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-3-5-13-6(8(15)16-4-2)7(14-5)9(10,11)12/h3-4H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 95498234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).