2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate

C10H5F4O4- — CID 164747391

IUPAC2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(=O)Oc1ccccc1
InChIInChI=1S/C10H6F4O4/c11-9(12,7(15)16)10(13,14)8(17)18-6-4-2-1-3-5-6/h1-5H,(H,15,16)/p-1
InChIKeyLJHMULOTHHDDRI-UHFFFAOYSA-M
MW265.14 g/mol
LogP0.61
Rot. Bonds4

About 2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate

2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate (PubChem CID 164747391) has the molecular formula C10H5F4O4- and a molecular weight of 265.14 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate
PubChem CID164747391
Molecular FormulaC10H5F4O4-
Molecular Weight265.14 g/mol
Exact Mass265.01
IUPAC Name2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(=O)Oc1ccccc1
InChIInChI=1S/C10H6F4O4/c11-9(12,7(15)16)10(13,14)8(17)18-6-4-2-1-3-5-6/h1-5H,(H,15,16)/p-1
InChIKeyLJHMULOTHHDDRI-UHFFFAOYSA-M
XLogP0.61
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893
4-(2,6-ditert-butylphenoxy)-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 164746584
azanium phenyl carbonate
CID 21418846
aluminum phenyl carbonate
CID 175478970
disodium phenyl carbonate
CID 175143803
5-(2,6-diphenylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
CID 164747299
phenyl 2-amino-2-methylpropanoate
CID 22002021
[4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91741062
phenyl 2-amino-2,2-diphenylacetate
CID 142678162
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate?
The IUPAC name of 2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate (CID 164747391) is 2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate is O=C([O-])C(F)(F)C(F)(F)C(=O)Oc1ccccc1.
What is the InChIKey of 2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate?
The InChIKey is LJHMULOTHHDDRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6F4O4/c11-9(12,7(15)16)10(13,14)8(17)18-6-4-2-1-3-5-6/h1-5H,(H,15,16)/p-1.
What are the key properties of 2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate?
2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate has a molecular weight of 265.14 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate is sourced from PubChem (CID 164747391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).