2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid

C8H12F3NO4 — CID 43355255

IUPAC2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO4/c1-5(7(14)15)12-6(13)2-3-16-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyJOXKUOUVTUCCJJ-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.54
Rot. Bonds6

About 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid

2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid (PubChem CID 43355255) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
PubChem CID43355255
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO4/c1-5(7(14)15)12-6(13)2-3-16-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyJOXKUOUVTUCCJJ-UHFFFAOYSA-N
XLogP0.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid (CID 43355255) is 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid is CC(NC(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The InChIKey is JOXKUOUVTUCCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-5(7(14)15)12-6(13)2-3-16-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid has a molecular weight of 243.18 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 43355255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).