N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide

C8H11F3N2O2 — CID 87244785

IUPACN-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESCCN(C(=O)C(F)(F)F)/C(=C\N)C(C)=O
InChIInChI=1S/C8H11F3N2O2/c1-3-13(6(4-12)5(2)14)7(15)8(9,10)11/h4H,3,12H2,1-2H3/b6-4-
InChIKeyZSQQBHQJVMBRNJ-XQRVVYSFSA-N
MW224.18 g/mol
LogP0.79
Rot. Bonds3

About N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide

N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide (PubChem CID 87244785) has the molecular formula C8H11F3N2O2 and a molecular weight of 224.18 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide
PubChem CID87244785
Molecular FormulaC8H11F3N2O2
Molecular Weight224.18 g/mol
Exact Mass224.08
IUPAC NameN-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESCCN(C(=O)C(F)(F)F)/C(=C\N)C(C)=O
InChIInChI=1S/C8H11F3N2O2/c1-3-13(6(4-12)5(2)14)7(15)8(9,10)11/h4H,3,12H2,1-2H3/b6-4-
InChIKeyZSQQBHQJVMBRNJ-XQRVVYSFSA-N
XLogP0.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide (CID 87244785) is N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide is CCN(C(=O)C(F)(F)F)/C(=C\N)C(C)=O.
What is the InChIKey of N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide?
The InChIKey is ZSQQBHQJVMBRNJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H11F3N2O2/c1-3-13(6(4-12)5(2)14)7(15)8(9,10)11/h4H,3,12H2,1-2H3/b6-4-.
What are the key properties of N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide?
N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide has a molecular weight of 224.18 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87244785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).