ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate

C9H10F2N2O3 — CID 82902674

IUPACethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1cncn1C
InChIInChI=1S/C9H10F2N2O3/c1-3-16-8(15)9(10,11)7(14)6-4-12-5-13(6)2/h4-5H,3H2,1-2H3
InChIKeyLCXMIPUWCLRKIO-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.80
Rot. Bonds4

About ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate

ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate (PubChem CID 82902674) has the molecular formula C9H10F2N2O3 and a molecular weight of 232.19 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate
PubChem CID82902674
Molecular FormulaC9H10F2N2O3
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Nameethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1cncn1C
InChIInChI=1S/C9H10F2N2O3/c1-3-16-8(15)9(10,11)7(14)6-4-12-5-13(6)2/h4-5H,3H2,1-2H3
InChIKeyLCXMIPUWCLRKIO-UHFFFAOYSA-N
XLogP0.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate (CID 82902674) is ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)c1cncn1C.
What is the InChIKey of ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate?
The InChIKey is LCXMIPUWCLRKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3/c1-3-16-8(15)9(10,11)7(14)6-4-12-5-13(6)2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate?
ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate has a molecular weight of 232.19 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate is sourced from PubChem (CID 82902674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).