3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate

C11H11F2NO3 — CID 139567638

IUPAC3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate
SMILESC#CCN(CC=C)C(=O)C(=O)OCC=C(F)F
InChIInChI=1S/C11H11F2NO3/c1-3-6-14(7-4-2)10(15)11(16)17-8-5-9(12)13/h1,4-5H,2,6-8H2
InChIKeyUJBNUSOAFATJMB-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.96
Rot. Bonds5

About 3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate

3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate (PubChem CID 139567638) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate.

Molecular Properties

Compound Name3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate
PubChem CID139567638
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate
SMILESC#CCN(CC=C)C(=O)C(=O)OCC=C(F)F
InChIInChI=1S/C11H11F2NO3/c1-3-6-14(7-4-2)10(15)11(16)17-8-5-9(12)13/h1,4-5H,2,6-8H2
InChIKeyUJBNUSOAFATJMB-UHFFFAOYSA-N
XLogP0.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.96
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-Oxo-2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]ethyl] acetate
CID 88706113
3,3-Difluoroprop-2-enyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
CID 139567530
3,3-Difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate
CID 139567534
3,3-Difluoroprop-2-enyl 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
CID 139567535
3,3-Difluoroprop-2-enyl 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate
CID 139567536
3,3-Difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
CID 139567541
2-Fluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate
CID 139567561
2-Fluoroprop-2-enyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
CID 139567570
[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate
CID 139567576
[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate
CID 139567578
[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-[tert-butyl(prop-2-ynyl)amino]-2-oxoacetate
CID 139567579
[(Z)-3,4,4,4-tetrafluorobut-2-enyl] 2-(2,5-dihydropyrrol-1-yl)-2-oxoacetate
CID 139567584

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate?
The IUPAC name of 3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate (CID 139567638) is 3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate.
What is the SMILES notation for 3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate?
The canonical SMILES for 3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate is C#CCN(CC=C)C(=O)C(=O)OCC=C(F)F.
What is the InChIKey of 3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate?
The InChIKey is UJBNUSOAFATJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-3-6-14(7-4-2)10(15)11(16)17-8-5-9(12)13/h1,4-5H,2,6-8H2.
What are the key properties of 3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate?
3,3-difluoroprop-2-enyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate has a molecular weight of 243.21 g/mol, XLogP of 0.96, 5 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-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate is sourced from PubChem (CID 139567638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).