3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid

C8H10F3NO3 — CID 121464218

IUPAC3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid
SMILESC/C(=C\C(=O)NCCC(=O)O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-5(8(9,10)11)4-6(13)12-3-2-7(14)15/h4H,2-3H2,1H3,(H,12,13)(H,14,15)/b5-4+
InChIKeyOXEOWVDRGHXJLP-SNAWJCMRSA-N
MW225.17 g/mol
LogP1.09
Rot. Bonds4

About 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid

3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid (PubChem CID 121464218) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid
PubChem CID121464218
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid
SMILESC/C(=C\C(=O)NCCC(=O)O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-5(8(9,10)11)4-6(13)12-3-2-7(14)15/h4H,2-3H2,1H3,(H,12,13)(H,14,15)/b5-4+
InChIKeyOXEOWVDRGHXJLP-SNAWJCMRSA-N
XLogP1.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid (CID 121464218) is 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid is C/C(=C\C(=O)NCCC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid?
The InChIKey is OXEOWVDRGHXJLP-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-5(8(9,10)11)4-6(13)12-3-2-7(14)15/h4H,2-3H2,1H3,(H,12,13)(H,14,15)/b5-4+.
What are the key properties of 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid?
3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid has a molecular weight of 225.17 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 121464218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).