Ethyl 4-chloro-4,4-difluoro-3-iminobutanoate

C6H8ClF2NO2 — CID 53771333

IUPACethyl 4-chloro-4,4-difluoro-3-iminobutanoate
SMILESCCOC(=O)CC(=N)C(F)(F)Cl
InChIInChI=1S/C6H8ClF2NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h10H,2-3H2,1H3
InChIKeyDOVIOPODLKEQOW-UHFFFAOYSA-N
MW199.58 g/mol
LogP1.80
Rot. Bonds5

About Ethyl 4-chloro-4,4-difluoro-3-iminobutanoate

Ethyl 4-chloro-4,4-difluoro-3-iminobutanoate (PubChem CID 53771333) has the molecular formula C6H8ClF2NO2 and a molecular weight of 199.58 g/mol. Its IUPAC name is ethyl 4-chloro-4,4-difluoro-3-iminobutanoate.

Molecular Properties

Compound NameEthyl 4-chloro-4,4-difluoro-3-iminobutanoate
PubChem CID53771333
Molecular FormulaC6H8ClF2NO2
Molecular Weight199.58 g/mol
Exact Mass199.02
IUPAC Nameethyl 4-chloro-4,4-difluoro-3-iminobutanoate
SMILESCCOC(=O)CC(=N)C(F)(F)Cl
InChIInChI=1S/C6H8ClF2NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h10H,2-3H2,1H3
InChIKeyDOVIOPODLKEQOW-UHFFFAOYSA-N
XLogP1.80
TPSA50.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity196

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.58
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze Ethyl 4-chloro-4,4-difluoro-3-iminobutanoate 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 4-chloro-4,4-difluoro-3-iminobutanoate?
The IUPAC name of Ethyl 4-chloro-4,4-difluoro-3-iminobutanoate (CID 53771333) is ethyl 4-chloro-4,4-difluoro-3-iminobutanoate.
What is the SMILES notation for Ethyl 4-chloro-4,4-difluoro-3-iminobutanoate?
The canonical SMILES for Ethyl 4-chloro-4,4-difluoro-3-iminobutanoate is CCOC(=O)CC(=N)C(F)(F)Cl.
What is the InChIKey of Ethyl 4-chloro-4,4-difluoro-3-iminobutanoate?
The InChIKey is DOVIOPODLKEQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF2NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h10H,2-3H2,1H3.
What are the key properties of Ethyl 4-chloro-4,4-difluoro-3-iminobutanoate?
Ethyl 4-chloro-4,4-difluoro-3-iminobutanoate has a molecular weight of 199.58 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-chloro-4,4-difluoro-3-iminobutanoate is sourced from PubChem (CID 53771333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).