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

C8H9F3N2O2 — CID 83401959

IUPACethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)[nH]c1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-6(8(9,10)11)13-4(2)12-5/h3H2,1-2H3,(H,12,13)
InChIKeyLUTDMDSAVUHHQB-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.91
Rot. Bonds2

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

ethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (PubChem CID 83401959) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is ethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
PubChem CID83401959
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Nameethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)[nH]c1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-6(8(9,10)11)13-4(2)12-5/h3H2,1-2H3,(H,12,13)
InChIKeyLUTDMDSAVUHHQB-UHFFFAOYSA-N
XLogP1.91
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (CID 83401959) is ethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(C)[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The InChIKey is LUTDMDSAVUHHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-6(8(9,10)11)13-4(2)12-5/h3H2,1-2H3,(H,12,13).
What are the key properties of ethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
ethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate has a molecular weight of 222.17 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 83401959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).