prop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate

C8H10F3NO3 — CID 157154876

IUPACprop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESC=CCOC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-5-15-6(13)3-4-12-7(14)8(9,10)11/h2H,1,3-5H2,(H,12,14)
InChIKeyWTAFHVQHECKAIV-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.78
Rot. Bonds5

About prop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate

prop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 157154876) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is prop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID157154876
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Nameprop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESC=CCOC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-5-15-6(13)3-4-12-7(14)8(9,10)11/h2H,1,3-5H2,(H,12,14)
InChIKeyWTAFHVQHECKAIV-UHFFFAOYSA-N
XLogP0.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 prop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of prop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 157154876) is prop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for prop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for prop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate is C=CCOC(=O)CCNC(=O)C(F)(F)F.
What is the InChIKey of prop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is WTAFHVQHECKAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-2-5-15-6(13)3-4-12-7(14)8(9,10)11/h2H,1,3-5H2,(H,12,14).
What are the key properties of prop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate?
prop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 225.17 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 157154876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).