fluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate

C7H9F2NO4 — CID 174532379

IUPACfluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate
SMILESCON=CCC(C(=O)CF)C(=O)OF
InChIInChI=1S/C7H9F2NO4/c1-13-10-3-2-5(6(11)4-8)7(12)14-9/h3,5H,2,4H2,1H3
InChIKeyHTYIAULIXYNIIK-UHFFFAOYSA-N
MW209.15 g/mol
LogP0.59
Rot. Bonds6

About fluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate

fluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate (PubChem CID 174532379) has the molecular formula C7H9F2NO4 and a molecular weight of 209.15 g/mol. Its IUPAC name is fluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate.

Molecular Properties

Compound Namefluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate
PubChem CID174532379
Molecular FormulaC7H9F2NO4
Molecular Weight209.15 g/mol
Exact Mass209.05
IUPAC Namefluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate
SMILESCON=CCC(C(=O)CF)C(=O)OF
InChIInChI=1S/C7H9F2NO4/c1-13-10-3-2-5(6(11)4-8)7(12)14-9/h3,5H,2,4H2,1H3
InChIKeyHTYIAULIXYNIIK-UHFFFAOYSA-N
XLogP0.59
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.15
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-(2-Methoxyiminoethyl)-3-oxobutanoic acid
CID 175320127

Frequently Asked Questions

What is the IUPAC name of fluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate?
The IUPAC name of fluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate (CID 174532379) is fluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate.
What is the SMILES notation for fluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate?
The canonical SMILES for fluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate is CON=CCC(C(=O)CF)C(=O)OF.
What is the InChIKey of fluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate?
The InChIKey is HTYIAULIXYNIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO4/c1-13-10-3-2-5(6(11)4-8)7(12)14-9/h3,5H,2,4H2,1H3.
What are the key properties of fluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate?
fluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate has a molecular weight of 209.15 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4-fluoro-2-(2-methoxyiminoethyl)-3-oxobutanoate is sourced from PubChem (CID 174532379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).