ethyl 3-amino-4,4-difluoropent-2-enoate

C7H11F2NO2 — CID 129278751

IUPACethyl 3-amino-4,4-difluoropent-2-enoate
SMILESCCOC(=O)C=C(N)C(C)(F)F
InChIInChI=1S/C7H11F2NO2/c1-3-12-6(11)4-5(10)7(2,8)9/h4H,3,10H2,1-2H3
InChIKeyANHUZZAMAPPQJT-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.05
Rot. Bonds3

About ethyl 3-amino-4,4-difluoropent-2-enoate

ethyl 3-amino-4,4-difluoropent-2-enoate (PubChem CID 129278751) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is ethyl 3-amino-4,4-difluoropent-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-4,4-difluoropent-2-enoate
PubChem CID129278751
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Nameethyl 3-amino-4,4-difluoropent-2-enoate
SMILESCCOC(=O)C=C(N)C(C)(F)F
InChIInChI=1S/C7H11F2NO2/c1-3-12-6(11)4-5(10)7(2,8)9/h4H,3,10H2,1-2H3
InChIKeyANHUZZAMAPPQJT-UHFFFAOYSA-N
XLogP1.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-4,4-difluoropent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-amino-4,4,4-trichlorobut-2-enoate
CID 73183108
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
propyl 3-amino-4-fluoro-4-methylhept-2-enoate
CID 139829355
ethyl 3-ethyl-4,4-dimethylpent-2-enoate
CID 71421624
ethyl (Z)-3-bromo-3-fluoroprop-2-enoate
CID 15497380
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate
CID 4292676
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate
CID 11196021
ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate
CID 89438203

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4,4-difluoropent-2-enoate?
The IUPAC name of ethyl 3-amino-4,4-difluoropent-2-enoate (CID 129278751) is ethyl 3-amino-4,4-difluoropent-2-enoate.
What is the SMILES notation for ethyl 3-amino-4,4-difluoropent-2-enoate?
The canonical SMILES for ethyl 3-amino-4,4-difluoropent-2-enoate is CCOC(=O)C=C(N)C(C)(F)F.
What is the InChIKey of ethyl 3-amino-4,4-difluoropent-2-enoate?
The InChIKey is ANHUZZAMAPPQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-3-12-6(11)4-5(10)7(2,8)9/h4H,3,10H2,1-2H3.
What are the key properties of ethyl 3-amino-4,4-difluoropent-2-enoate?
ethyl 3-amino-4,4-difluoropent-2-enoate has a molecular weight of 179.17 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4,4-difluoropent-2-enoate is sourced from PubChem (CID 129278751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).