butyl 2,2-difluoro-3-oxobutanoate

C8H12F2O3 — CID 12070545

IUPACbutyl 2,2-difluoro-3-oxobutanoate
SMILESCCCCOC(=O)C(F)(F)C(C)=O
InChIInChI=1S/C8H12F2O3/c1-3-4-5-13-7(12)8(9,10)6(2)11/h3-5H2,1-2H3
InChIKeyQXWHRQWYLJPNLM-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.55
Rot. Bonds5

About butyl 2,2-difluoro-3-oxobutanoate

butyl 2,2-difluoro-3-oxobutanoate (PubChem CID 12070545) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is butyl 2,2-difluoro-3-oxobutanoate.

Molecular Properties

Compound Namebutyl 2,2-difluoro-3-oxobutanoate
PubChem CID12070545
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Namebutyl 2,2-difluoro-3-oxobutanoate
SMILESCCCCOC(=O)C(F)(F)C(C)=O
InChIInChI=1S/C8H12F2O3/c1-3-4-5-13-7(12)8(9,10)6(2)11/h3-5H2,1-2H3
InChIKeyQXWHRQWYLJPNLM-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,2-difluoro-3-oxobutanoate?
The IUPAC name of butyl 2,2-difluoro-3-oxobutanoate (CID 12070545) is butyl 2,2-difluoro-3-oxobutanoate.
What is the SMILES notation for butyl 2,2-difluoro-3-oxobutanoate?
The canonical SMILES for butyl 2,2-difluoro-3-oxobutanoate is CCCCOC(=O)C(F)(F)C(C)=O.
What is the InChIKey of butyl 2,2-difluoro-3-oxobutanoate?
The InChIKey is QXWHRQWYLJPNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-3-4-5-13-7(12)8(9,10)6(2)11/h3-5H2,1-2H3.
What are the key properties of butyl 2,2-difluoro-3-oxobutanoate?
butyl 2,2-difluoro-3-oxobutanoate has a molecular weight of 194.18 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-difluoro-3-oxobutanoate is sourced from PubChem (CID 12070545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).