4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate

C12H10F3NO3 — CID 139567703

IUPAC4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate
SMILESC#CCN(CC=C)C(=O)C(=O)OCC#CC(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-3-7-16(8-4-2)10(17)11(18)19-9-5-6-12(13,14)15/h1,4H,2,7-9H2
InChIKeySLEBDJHGURVYIH-UHFFFAOYSA-N
MW273.21 g/mol
LogP0.74
Rot. Bonds4

About 4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate

4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate (PubChem CID 139567703) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate
PubChem CID139567703
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate
SMILESC#CCN(CC=C)C(=O)C(=O)OCC#CC(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-3-7-16(8-4-2)10(17)11(18)19-9-5-6-12(13,14)15/h1,4H,2,7-9H2
InChIKeySLEBDJHGURVYIH-UHFFFAOYSA-N
XLogP0.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 50.74
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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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate?
The IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate (CID 139567703) is 4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate.
What is the SMILES notation for 4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate?
The canonical SMILES for 4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate is C#CCN(CC=C)C(=O)C(=O)OCC#CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate?
The InChIKey is SLEBDJHGURVYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-3-7-16(8-4-2)10(17)11(18)19-9-5-6-12(13,14)15/h1,4H,2,7-9H2.
What are the key properties of 4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate?
4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate has a molecular weight of 273.21 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-ynyl 2-oxo-2-[prop-2-enyl(prop-2-ynyl)amino]acetate is sourced from PubChem (CID 139567703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).