ethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate

C10H10ClF2NO2 — CID 83855006

IUPACethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(Cl)c(N)c1
InChIInChI=1S/C10H10ClF2NO2/c1-2-16-9(15)10(12,13)6-3-4-7(11)8(14)5-6/h3-5H,2,14H2,1H3
InChIKeyTZOYJWUQUAJEKE-UHFFFAOYSA-N
MW249.64 g/mol
LogP2.58
Rot. Bonds3

About ethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate

ethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate (PubChem CID 83855006) has the molecular formula C10H10ClF2NO2 and a molecular weight of 249.64 g/mol. Its IUPAC name is ethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate
PubChem CID83855006
Molecular FormulaC10H10ClF2NO2
Molecular Weight249.64 g/mol
Exact Mass249.04
IUPAC Nameethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(Cl)c(N)c1
InChIInChI=1S/C10H10ClF2NO2/c1-2-16-9(15)10(12,13)6-3-4-7(11)8(14)5-6/h3-5H,2,14H2,1H3
InChIKeyTZOYJWUQUAJEKE-UHFFFAOYSA-N
XLogP2.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.64
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-amino-4-chlorophenyl)-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-(3-amino-4-chlorophenyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate (CID 83855006) is ethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(Cl)c(N)c1.
What is the InChIKey of ethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate?
The InChIKey is TZOYJWUQUAJEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NO2/c1-2-16-9(15)10(12,13)6-3-4-7(11)8(14)5-6/h3-5H,2,14H2,1H3.
What are the key properties of ethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate?
ethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate has a molecular weight of 249.64 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-amino-4-chlorophenyl)-2,2-difluoroacetate is sourced from PubChem (CID 83855006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).