ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate

C11H9F2NO2 — CID 66913596

IUPACethyl 2-(4-cyanophenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(C#N)cc1
InChIInChI=1S/C11H9F2NO2/c1-2-16-10(15)11(12,13)9-5-3-8(7-14)4-6-9/h3-6H,2H2,1H3
InChIKeyAQZHSNKXWKINQU-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.21
Rot. Bonds3

About ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate

ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate (PubChem CID 66913596) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-cyanophenyl)-2,2-difluoroacetate
PubChem CID66913596
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Nameethyl 2-(4-cyanophenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(C#N)cc1
InChIInChI=1S/C11H9F2NO2/c1-2-16-10(15)11(12,13)9-5-3-8(7-14)4-6-9/h3-6H,2H2,1H3
InChIKeyAQZHSNKXWKINQU-UHFFFAOYSA-N
XLogP2.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate 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-(4-cyanophenyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate (CID 66913596) is ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate?
The InChIKey is AQZHSNKXWKINQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-2-16-10(15)11(12,13)9-5-3-8(7-14)4-6-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate?
ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate has a molecular weight of 225.19 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate is sourced from PubChem (CID 66913596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).