ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate

C11H15F2NO2 — CID 11687273

IUPACethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate
SMILESC=CCC(F)(F)/C(N)=C(\C=C)C(=O)OCC
InChIInChI=1S/C11H15F2NO2/c1-4-7-11(12,13)9(14)8(5-2)10(15)16-6-3/h4-5H,1-2,6-7,14H2,3H3/b9-8-
InChIKeyNLVGWSZDQPDECX-HJWRWDBZSA-N
MW231.24 g/mol
LogP2.16
Rot. Bonds6

About ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate

ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate (PubChem CID 11687273) has the molecular formula C11H15F2NO2 and a molecular weight of 231.24 g/mol. Its IUPAC name is ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate
PubChem CID11687273
Molecular FormulaC11H15F2NO2
Molecular Weight231.24 g/mol
Exact Mass231.11
IUPAC Nameethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate
SMILESC=CCC(F)(F)/C(N)=C(\C=C)C(=O)OCC
InChIInChI=1S/C11H15F2NO2/c1-4-7-11(12,13)9(14)8(5-2)10(15)16-6-3/h4-5H,1-2,6-7,14H2,3H3/b9-8-
InChIKeyNLVGWSZDQPDECX-HJWRWDBZSA-N
XLogP2.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate 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 (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate?
The IUPAC name of ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate (CID 11687273) is ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate.
What is the SMILES notation for ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate?
The canonical SMILES for ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate is C=CCC(F)(F)/C(N)=C(\C=C)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate?
The InChIKey is NLVGWSZDQPDECX-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H15F2NO2/c1-4-7-11(12,13)9(14)8(5-2)10(15)16-6-3/h4-5H,1-2,6-7,14H2,3H3/b9-8-.
What are the key properties of ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate?
ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate has a molecular weight of 231.24 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-amino-2-ethenyl-4,4-difluorohepta-2,6-dienoate is sourced from PubChem (CID 11687273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).