ethyl 4,4-difluoro-4-iodo-3-oxobutanoate

C6H7F2IO3 — CID 86650148

IUPACethyl 4,4-difluoro-4-iodo-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C(F)(F)I
InChIInChI=1S/C6H7F2IO3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
InChIKeyVQWBQAGPXRIIAH-UHFFFAOYSA-N
MW292.02 g/mol
LogP1.54
Rot. Bonds4

About ethyl 4,4-difluoro-4-iodo-3-oxobutanoate

ethyl 4,4-difluoro-4-iodo-3-oxobutanoate (PubChem CID 86650148) has the molecular formula C6H7F2IO3 and a molecular weight of 292.02 g/mol. Its IUPAC name is ethyl 4,4-difluoro-4-iodo-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-4-iodo-3-oxobutanoate
PubChem CID86650148
Molecular FormulaC6H7F2IO3
Molecular Weight292.02 g/mol
Exact Mass291.94
IUPAC Nameethyl 4,4-difluoro-4-iodo-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C(F)(F)I
InChIInChI=1S/C6H7F2IO3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
InChIKeyVQWBQAGPXRIIAH-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.02
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium
CID 161094525
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate
CID 59710928
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
diethyl propanedioate;3-methylpentane
CID 174912983
2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate
CID 87788942

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-4-iodo-3-oxobutanoate?
The IUPAC name of ethyl 4,4-difluoro-4-iodo-3-oxobutanoate (CID 86650148) is ethyl 4,4-difluoro-4-iodo-3-oxobutanoate.
What is the SMILES notation for ethyl 4,4-difluoro-4-iodo-3-oxobutanoate?
The canonical SMILES for ethyl 4,4-difluoro-4-iodo-3-oxobutanoate is CCOC(=O)CC(=O)C(F)(F)I.
What is the InChIKey of ethyl 4,4-difluoro-4-iodo-3-oxobutanoate?
The InChIKey is VQWBQAGPXRIIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2IO3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3.
What are the key properties of ethyl 4,4-difluoro-4-iodo-3-oxobutanoate?
ethyl 4,4-difluoro-4-iodo-3-oxobutanoate has a molecular weight of 292.02 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-4-iodo-3-oxobutanoate is sourced from PubChem (CID 86650148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).