ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate

C9H12F3NO3 — CID 15930965

IUPACethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate
SMILESCCOC(=O)C(C)N/C=C\C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-16-8(15)6(2)13-5-4-7(14)9(10,11)12/h4-6,13H,3H2,1-2H3/b5-4-
InChIKeyCTDFQXZWYDVYOC-PLNGDYQASA-N
MW239.19 g/mol
LogP1.17
Rot. Bonds5

About ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate

ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate (PubChem CID 15930965) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate
PubChem CID15930965
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Nameethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate
SMILESCCOC(=O)C(C)N/C=C\C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-16-8(15)6(2)13-5-4-7(14)9(10,11)12/h4-6,13H,3H2,1-2H3/b5-4-
InChIKeyCTDFQXZWYDVYOC-PLNGDYQASA-N
XLogP1.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate?
The IUPAC name of ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate (CID 15930965) is ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate is CCOC(=O)C(C)N/C=C\C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate?
The InChIKey is CTDFQXZWYDVYOC-PLNGDYQASA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-3-16-8(15)6(2)13-5-4-7(14)9(10,11)12/h4-6,13H,3H2,1-2H3/b5-4-.
What are the key properties of ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate?
ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate has a molecular weight of 239.19 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanoate is sourced from PubChem (CID 15930965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).