potassium 2,2-difluoro-3-oxo-3-phenylpropanoate

C9H5F2KO3 — CID 132514388

IUPACpotassium 2,2-difluoro-3-oxo-3-phenylpropanoate
SMILESO=C([O-])C(F)(F)C(=O)c1ccccc1.[K+]
InChIInChI=1S/C9H6F2O3.K/c10-9(11,8(13)14)7(12)6-4-2-1-3-5-6;/h1-5H,(H,13,14);/q;+1/p-1
InChIKeyQNOSVYASWLYSSG-UHFFFAOYSA-M
MW238.23 g/mol
LogP-2.74
Rot. Bonds3

About potassium 2,2-difluoro-3-oxo-3-phenylpropanoate

potassium 2,2-difluoro-3-oxo-3-phenylpropanoate (PubChem CID 132514388) has the molecular formula C9H5F2KO3 and a molecular weight of 238.23 g/mol. Its IUPAC name is potassium 2,2-difluoro-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namepotassium 2,2-difluoro-3-oxo-3-phenylpropanoate
PubChem CID132514388
Molecular FormulaC9H5F2KO3
Molecular Weight238.23 g/mol
Exact Mass237.98
IUPAC Namepotassium 2,2-difluoro-3-oxo-3-phenylpropanoate
SMILESO=C([O-])C(F)(F)C(=O)c1ccccc1.[K+]
InChIInChI=1S/C9H6F2O3.K/c10-9(11,8(13)14)7(12)6-4-2-1-3-5-6;/h1-5H,(H,13,14);/q;+1/p-1
InChIKeyQNOSVYASWLYSSG-UHFFFAOYSA-M
XLogP-2.74
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 5-2.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
2,2-difluoro-1-phenylbutane-1,3-dione
CID 14793037
potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate
CID 67717509
ethane;methane;1,1,1-trifluoroethane;tribenzoate
CID 157495316
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
fluoromethane benzoate
CID 162095004
CID 57211596
CID 57211596
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
benzoate tetrahydrate
CID 18510013
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399

Frequently Asked Questions

What is the IUPAC name of potassium 2,2-difluoro-3-oxo-3-phenylpropanoate?
The IUPAC name of potassium 2,2-difluoro-3-oxo-3-phenylpropanoate (CID 132514388) is potassium 2,2-difluoro-3-oxo-3-phenylpropanoate.
What is the SMILES notation for potassium 2,2-difluoro-3-oxo-3-phenylpropanoate?
The canonical SMILES for potassium 2,2-difluoro-3-oxo-3-phenylpropanoate is O=C([O-])C(F)(F)C(=O)c1ccccc1.[K+].
What is the InChIKey of potassium 2,2-difluoro-3-oxo-3-phenylpropanoate?
The InChIKey is QNOSVYASWLYSSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6F2O3.K/c10-9(11,8(13)14)7(12)6-4-2-1-3-5-6;/h1-5H,(H,13,14);/q;+1/p-1.
What are the key properties of potassium 2,2-difluoro-3-oxo-3-phenylpropanoate?
potassium 2,2-difluoro-3-oxo-3-phenylpropanoate has a molecular weight of 238.23 g/mol, XLogP of -2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,2-difluoro-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 132514388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).