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

C13H11F3N2O2 — CID 22371489

IUPACethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(C(F)(F)F)nc1-c1ccccc1
InChIInChI=1S/C13H11F3N2O2/c1-2-20-11(19)10-9(8-6-4-3-5-7-8)17-12(18-10)13(14,15)16/h3-7H,2H2,1H3,(H,17,18)
InChIKeyWKJXHAVGBRUUJA-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.27
Rot. Bonds3

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

ethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate (PubChem CID 22371489) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is ethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate
PubChem CID22371489
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Nameethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(C(F)(F)F)nc1-c1ccccc1
InChIInChI=1S/C13H11F3N2O2/c1-2-20-11(19)10-9(8-6-4-3-5-7-8)17-12(18-10)13(14,15)16/h3-7H,2H2,1H3,(H,17,18)
InChIKeyWKJXHAVGBRUUJA-UHFFFAOYSA-N
XLogP3.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate (CID 22371489) is ethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]c(C(F)(F)F)nc1-c1ccccc1.
What is the InChIKey of ethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate?
The InChIKey is WKJXHAVGBRUUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-2-20-11(19)10-9(8-6-4-3-5-7-8)17-12(18-10)13(14,15)16/h3-7H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate?
ethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate has a molecular weight of 284.24 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 22371489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).