ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate

C8H9F3N2O2 — CID 12699993

IUPACethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1ccnc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-2-15-6(14)5-13-4-3-12-7(13)8(9,10)11/h3-4H,2,5H2,1H3
InChIKeyGYOPURGDKKJBAB-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.47
Rot. Bonds3

About ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate

ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate (PubChem CID 12699993) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate
PubChem CID12699993
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Nameethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1ccnc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-2-15-6(14)5-13-4-3-12-7(13)8(9,10)11/h3-4H,2,5H2,1H3
InChIKeyGYOPURGDKKJBAB-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate (CID 12699993) is ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate is CCOC(=O)Cn1ccnc1C(F)(F)F.
What is the InChIKey of ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate?
The InChIKey is GYOPURGDKKJBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-2-15-6(14)5-13-4-3-12-7(13)8(9,10)11/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate?
ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate has a molecular weight of 222.17 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate is sourced from PubChem (CID 12699993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).