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

C8H10F3NO3 — CID 82325834

IUPAC3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC=CCN(CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-4-12(5-3-6(13)14)7(15)8(9,10)11/h2H,1,3-5H2,(H,13,14)
InChIKeyXOAQESSDFOIXEZ-UHFFFAOYSA-N
MW225.17 g/mol
LogP1.04
Rot. Bonds5

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

3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 82325834) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID82325834
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC=CCN(CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-4-12(5-3-6(13)14)7(15)8(9,10)11/h2H,1,3-5H2,(H,13,14)
InChIKeyXOAQESSDFOIXEZ-UHFFFAOYSA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 82325834) is 3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is C=CCN(CCC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is XOAQESSDFOIXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-2-4-12(5-3-6(13)14)7(15)8(9,10)11/h2H,1,3-5H2,(H,13,14).
What are the key properties of 3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 225.17 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 82325834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).