ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate

C11H10F2N2O2 — CID 121222972

IUPACethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc(C#N)ccc1N
InChIInChI=1S/C11H10F2N2O2/c1-2-17-10(16)11(12,13)8-5-7(6-14)3-4-9(8)15/h3-5H,2,15H2,1H3
InChIKeyVLFTXNBQRHKOPX-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.80
Rot. Bonds3

About ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate

ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate (PubChem CID 121222972) has the molecular formula C11H10F2N2O2 and a molecular weight of 240.21 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate
PubChem CID121222972
Molecular FormulaC11H10F2N2O2
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Nameethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc(C#N)ccc1N
InChIInChI=1S/C11H10F2N2O2/c1-2-17-10(16)11(12,13)8-5-7(6-14)3-4-9(8)15/h3-5H,2,15H2,1H3
InChIKeyVLFTXNBQRHKOPX-UHFFFAOYSA-N
XLogP1.80
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 2-(2-amino-5-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-(2-amino-5-cyanophenyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate (CID 121222972) is ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cc(C#N)ccc1N.
What is the InChIKey of ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate?
The InChIKey is VLFTXNBQRHKOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O2/c1-2-17-10(16)11(12,13)8-5-7(6-14)3-4-9(8)15/h3-5H,2,15H2,1H3.
What are the key properties of ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate?
ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate has a molecular weight of 240.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-cyanophenyl)-2,2-difluoroacetate is sourced from PubChem (CID 121222972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).