ethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate

C9H13FN2O3 — CID 81298423

IUPACethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1ccn(CC)c1=O
InChIInChI=1S/C9H13FN2O3/c1-3-11-5-6-12(9(11)14)7(10)8(13)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyQLTRRGRSVUCZQW-UHFFFAOYSA-N
MW216.21 g/mol
LogP0.70
Rot. Bonds4

About ethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate

ethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate (PubChem CID 81298423) has the molecular formula C9H13FN2O3 and a molecular weight of 216.21 g/mol. Its IUPAC name is ethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate
PubChem CID81298423
Molecular FormulaC9H13FN2O3
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Nameethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1ccn(CC)c1=O
InChIInChI=1S/C9H13FN2O3/c1-3-11-5-6-12(9(11)14)7(10)8(13)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyQLTRRGRSVUCZQW-UHFFFAOYSA-N
XLogP0.70
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate (CID 81298423) is ethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate is CCOC(=O)C(F)n1ccn(CC)c1=O.
What is the InChIKey of ethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate?
The InChIKey is QLTRRGRSVUCZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O3/c1-3-11-5-6-12(9(11)14)7(10)8(13)15-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate?
ethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate has a molecular weight of 216.21 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethyl-2-oxoimidazol-1-yl)-2-fluoroacetate is sourced from PubChem (CID 81298423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).