2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid

C6H6F3NO4 — CID 173040474

IUPAC2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid
SMILESCCON=C(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO4/c1-2-14-10-3(5(12)13)4(11)6(7,8)9/h2H2,1H3,(H,12,13)
InChIKeyONQYFFZAONDYPV-UHFFFAOYSA-N
MW213.11 g/mol
LogP0.59
Rot. Bonds4

About 2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid

2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 173040474) has the molecular formula C6H6F3NO4 and a molecular weight of 213.11 g/mol. Its IUPAC name is 2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid
PubChem CID173040474
Molecular FormulaC6H6F3NO4
Molecular Weight213.11 g/mol
Exact Mass213.02
IUPAC Name2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid
SMILESCCON=C(C(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO4/c1-2-14-10-3(5(12)13)4(11)6(7,8)9/h2H2,1H3,(H,12,13)
InChIKeyONQYFFZAONDYPV-UHFFFAOYSA-N
XLogP0.59
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_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 2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid?
The IUPAC name of 2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid (CID 173040474) is 2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid.
What is the SMILES notation for 2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid?
The canonical SMILES for 2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid is CCON=C(C(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid?
The InChIKey is ONQYFFZAONDYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO4/c1-2-14-10-3(5(12)13)4(11)6(7,8)9/h2H2,1H3,(H,12,13).
What are the key properties of 2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid?
2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 213.11 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyimino-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 173040474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).