4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid

C8H8F3NO3 — CID 54570462

IUPAC4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCC(F)=C(F)F
InChIInChI=1S/C8H8F3NO3/c9-5(8(10)11)3-4-12-6(13)1-2-7(14)15/h1-2H,3-4H2,(H,12,13)(H,14,15)
InChIKeyZWWKVNQHAXDSKZ-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.21
Rot. Bonds5

About 4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid

4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid (PubChem CID 54570462) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is 4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid
PubChem CID54570462
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCC(F)=C(F)F
InChIInChI=1S/C8H8F3NO3/c9-5(8(10)11)3-4-12-6(13)1-2-7(14)15/h1-2H,3-4H2,(H,12,13)(H,14,15)
InChIKeyZWWKVNQHAXDSKZ-UHFFFAOYSA-N
XLogP1.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.21
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 4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid (CID 54570462) is 4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid is O=C(O)C=CC(=O)NCCC(F)=C(F)F.
What is the InChIKey of 4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid?
The InChIKey is ZWWKVNQHAXDSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3/c9-5(8(10)11)3-4-12-6(13)1-2-7(14)15/h1-2H,3-4H2,(H,12,13)(H,14,15).
What are the key properties of 4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid?
4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid has a molecular weight of 223.15 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid is sourced from PubChem (CID 54570462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).