ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate

C11H9F2NO3 — CID 117354376

IUPACethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C#N)c(F)cc1F
InChIInChI=1S/C11H9F2NO3/c1-2-17-11(16)10(15)7-3-6(5-14)8(12)4-9(7)13/h3-4,10,15H,2H2,1H3
InChIKeyOQAAXHBZVAMLBW-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.43
Rot. Bonds3

About ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate

ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate (PubChem CID 117354376) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate
PubChem CID117354376
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Nameethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(C#N)c(F)cc1F
InChIInChI=1S/C11H9F2NO3/c1-2-17-11(16)10(15)7-3-6(5-14)8(12)4-9(7)13/h3-4,10,15H,2H2,1H3
InChIKeyOQAAXHBZVAMLBW-UHFFFAOYSA-N
XLogP1.43
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate (CID 117354376) is ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc(C#N)c(F)cc1F.
What is the InChIKey of ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate?
The InChIKey is OQAAXHBZVAMLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-2-17-11(16)10(15)7-3-6(5-14)8(12)4-9(7)13/h3-4,10,15H,2H2,1H3.
What are the key properties of ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate?
ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate has a molecular weight of 241.19 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-2,4-difluorophenyl)-2-hydroxyacetate is sourced from PubChem (CID 117354376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).