4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid

C6H5F3N2O4 — CID 4161286

IUPAC4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NNC(=O)C(F)(F)F
InChIInChI=1S/C6H5F3N2O4/c7-6(8,9)5(15)11-10-3(12)1-2-4(13)14/h1-2H,(H,10,12)(H,11,15)(H,13,14)
InChIKeyKBYRSJUTRIHUIE-UHFFFAOYSA-N
MW226.11 g/mol
LogP-0.66
Rot. Bonds2

About 4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid

4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid (PubChem CID 4161286) has the molecular formula C6H5F3N2O4 and a molecular weight of 226.11 g/mol. Its IUPAC name is 4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid
PubChem CID4161286
Molecular FormulaC6H5F3N2O4
Molecular Weight226.11 g/mol
Exact Mass226.02
IUPAC Name4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NNC(=O)C(F)(F)F
InChIInChI=1S/C6H5F3N2O4/c7-6(8,9)5(15)11-10-3(12)1-2-4(13)14/h1-2H,(H,10,12)(H,11,15)(H,13,14)
InChIKeyKBYRSJUTRIHUIE-UHFFFAOYSA-N
XLogP-0.66
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid (CID 4161286) is 4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid is O=C(O)C=CC(=O)NNC(=O)C(F)(F)F.
What is the InChIKey of 4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid?
The InChIKey is KBYRSJUTRIHUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O4/c7-6(8,9)5(15)11-10-3(12)1-2-4(13)14/h1-2H,(H,10,12)(H,11,15)(H,13,14).
What are the key properties of 4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid?
4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid has a molecular weight of 226.11 g/mol, XLogP of -0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]but-2-enoic acid is sourced from PubChem (CID 4161286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).