[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate

C8H10F3NO3 — CID 10944121

IUPAC[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESC/C=C/COC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-3-4-15-6(13)5-12-7(14)8(9,10)11/h2-3H,4-5H2,1H3,(H,12,14)/b3-2+
InChIKeyWYSVPROAMGJKBZ-NSCUHMNNSA-N
MW225.17 g/mol
LogP0.78
Rot. Bonds4

About [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate

[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 10944121) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID10944121
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESC/C=C/COC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-3-4-15-6(13)5-12-7(14)8(9,10)11/h2-3H,4-5H2,1H3,(H,12,14)/b3-2+
InChIKeyWYSVPROAMGJKBZ-NSCUHMNNSA-N
XLogP0.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 10944121) is [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate is C/C=C/COC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is WYSVPROAMGJKBZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-2-3-4-15-6(13)5-12-7(14)8(9,10)11/h2-3H,4-5H2,1H3,(H,12,14)/b3-2+.
What are the key properties of [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?
[(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 225.17 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 10944121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).