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

C6H7F3N2O2 — CID 135052328

IUPACN-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(=O)/C(=C/N)NC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3N2O2/c1-3(12)4(2-10)11-5(13)6(7,8)9/h2H,10H2,1H3,(H,11,13)/b4-2-
InChIKeyURBSXXHJJPLFCZ-RQOWECAXSA-N
MW196.13 g/mol
LogP0.05
Rot. Bonds2

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

N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 135052328) has the molecular formula C6H7F3N2O2 and a molecular weight of 196.13 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide
PubChem CID135052328
Molecular FormulaC6H7F3N2O2
Molecular Weight196.13 g/mol
Exact Mass196.05
IUPAC NameN-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(=O)/C(=C/N)NC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3N2O2/c1-3(12)4(2-10)11-5(13)6(7,8)9/h2H,10H2,1H3,(H,11,13)/b4-2-
InChIKeyURBSXXHJJPLFCZ-RQOWECAXSA-N
XLogP0.05
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 50.05
H-Bond Donors ≤ 52
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]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide (CID 135052328) is N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide is CC(=O)/C(=C/N)NC(=O)C(F)(F)F.
What is the InChIKey of N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is URBSXXHJJPLFCZ-RQOWECAXSA-N. The full InChI is InChI=1S/C6H7F3N2O2/c1-3(12)4(2-10)11-5(13)6(7,8)9/h2H,10H2,1H3,(H,11,13)/b4-2-.
What are the key properties of N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide?
N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 196.13 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135052328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).