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

C8H10F3NO3 — CID 121464246

IUPAC2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid
SMILESC/C(=C\C(=O)NC(C)C(=O)O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-4(8(9,10)11)3-6(13)12-5(2)7(14)15/h3,5H,1-2H3,(H,12,13)(H,14,15)/b4-3+
InChIKeySFCCJDOBFKMQHS-ONEGZZNKSA-N
MW225.17 g/mol
LogP1.08
Rot. Bonds3

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

2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid (PubChem CID 121464246) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid
PubChem CID121464246
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid
SMILESC/C(=C\C(=O)NC(C)C(=O)O)C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-4(8(9,10)11)3-6(13)12-5(2)7(14)15/h3,5H,1-2H3,(H,12,13)(H,14,15)/b4-3+
InChIKeySFCCJDOBFKMQHS-ONEGZZNKSA-N
XLogP1.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.08
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 2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid (CID 121464246) is 2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid is C/C(=C\C(=O)NC(C)C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid?
The InChIKey is SFCCJDOBFKMQHS-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-4(8(9,10)11)3-6(13)12-5(2)7(14)15/h3,5H,1-2H3,(H,12,13)(H,14,15)/b4-3+.
What are the key properties of 2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid?
2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid has a molecular weight of 225.17 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 121464246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).