N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide

C6H7F3N2O2 — CID 88861077

IUPACN-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)/C(C=O)=C/N
InChIInChI=1S/C6H7F3N2O2/c1-11(4(2-10)3-12)5(13)6(7,8)9/h2-3H,10H2,1H3/b4-2+
InChIKeyIMGDFIKCXOFDLR-DUXPYHPUSA-N
MW196.13 g/mol
LogP0.01
Rot. Bonds2

About N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide

N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 88861077) has the molecular formula C6H7F3N2O2 and a molecular weight of 196.13 g/mol. Its IUPAC name is N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID88861077
Molecular FormulaC6H7F3N2O2
Molecular Weight196.13 g/mol
Exact Mass196.05
IUPAC NameN-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)/C(C=O)=C/N
InChIInChI=1S/C6H7F3N2O2/c1-11(4(2-10)3-12)5(13)6(7,8)9/h2-3H,10H2,1H3/b4-2+
InChIKeyIMGDFIKCXOFDLR-DUXPYHPUSA-N
XLogP0.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide (CID 88861077) is N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)/C(C=O)=C/N.
What is the InChIKey of N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is IMGDFIKCXOFDLR-DUXPYHPUSA-N. The full InChI is InChI=1S/C6H7F3N2O2/c1-11(4(2-10)3-12)5(13)6(7,8)9/h2-3H,10H2,1H3/b4-2+.
What are the key properties of N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide?
N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 196.13 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 88861077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).