2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid

C8H10F3NO3 — CID 79258046

IUPAC2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-3-6(13)12(4-7(14)15)5-8(9,10)11/h2H,1,3-5H2,(H,14,15)
InChIKeyGPUXBAPTDGFPRQ-UHFFFAOYSA-N
MW225.17 g/mol
LogP1.04
Rot. Bonds5

About 2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258046) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258046
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-2-3-6(13)12(4-7(14)15)5-8(9,10)11/h2H,1,3-5H2,(H,14,15)
InChIKeyGPUXBAPTDGFPRQ-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 2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258046) is 2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid is C=CCC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is GPUXBAPTDGFPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-2-3-6(13)12(4-7(14)15)5-8(9,10)11/h2H,1,3-5H2,(H,14,15).
What are the key properties of 2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic 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 2-[but-3-enoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).