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

C7H7F3N2O2 — CID 602009

IUPACethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc[nH]c1C(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-5(7(8,9)10)12-3-11-4/h3H,2H2,1H3,(H,11,12)
InChIKeyGKUCPVKNHSQTEO-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.61
Rot. Bonds2

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

ethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate (PubChem CID 602009) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is ethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate
PubChem CID602009
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Nameethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc[nH]c1C(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-5(7(8,9)10)12-3-11-4/h3H,2H2,1H3,(H,11,12)
InChIKeyGKUCPVKNHSQTEO-UHFFFAOYSA-N
XLogP1.61
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate (CID 602009) is ethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate is CCOC(=O)c1nc[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The InChIKey is GKUCPVKNHSQTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-5(7(8,9)10)12-3-11-4/h3H,2H2,1H3,(H,11,12).
What are the key properties of ethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
ethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate has a molecular weight of 208.14 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(trifluoromethyl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 602009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).