3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate

C9H11F2NO3 — CID 139567535

IUPAC3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(C)C(=O)C(=O)OCC=C(F)F
InChIInChI=1S/C9H11F2NO3/c1-3-5-12(2)8(13)9(14)15-6-4-7(10)11/h3-4H,1,5-6H2,2H3
InChIKeyHQGFRWYGPFYYJZ-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.95
Rot. Bonds4

About 3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate

3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate (PubChem CID 139567535) has the molecular formula C9H11F2NO3 and a molecular weight of 219.19 g/mol. Its IUPAC name is 3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
PubChem CID139567535
Molecular FormulaC9H11F2NO3
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(C)C(=O)C(=O)OCC=C(F)F
InChIInChI=1S/C9H11F2NO3/c1-3-5-12(2)8(13)9(14)15-6-4-7(10)11/h3-4H,1,5-6H2,2H3
InChIKeyHQGFRWYGPFYYJZ-UHFFFAOYSA-N
XLogP0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate 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 3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate?
The IUPAC name of 3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate (CID 139567535) is 3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate.
What is the SMILES notation for 3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate?
The canonical SMILES for 3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate is C=CCN(C)C(=O)C(=O)OCC=C(F)F.
What is the InChIKey of 3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate?
The InChIKey is HQGFRWYGPFYYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO3/c1-3-5-12(2)8(13)9(14)15-6-4-7(10)11/h3-4H,1,5-6H2,2H3.
What are the key properties of 3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate?
3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate has a molecular weight of 219.19 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).