ethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate

C8H9F3N2O2 — CID 175943012

IUPACethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1CC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-2-15-7(14)6-12-3-4-13(6)5-8(9,10)11/h3-4H,2,5H2,1H3
InChIKeyWHNOMJJWRAVOIF-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.62
Rot. Bonds3

About ethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate

ethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate (PubChem CID 175943012) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is ethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate
PubChem CID175943012
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Nameethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1CC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-2-15-7(14)6-12-3-4-13(6)5-8(9,10)11/h3-4H,2,5H2,1H3
InChIKeyWHNOMJJWRAVOIF-UHFFFAOYSA-N
XLogP1.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate?
The IUPAC name of ethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate (CID 175943012) is ethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate?
The canonical SMILES for ethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate is CCOC(=O)c1nccn1CC(F)(F)F.
What is the InChIKey of ethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate?
The InChIKey is WHNOMJJWRAVOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-2-15-7(14)6-12-3-4-13(6)5-8(9,10)11/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate?
ethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate has a molecular weight of 222.17 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2,2-trifluoroethyl)imidazole-2-carboxylate is sourced from PubChem (CID 175943012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).