ethyl 3-fluoro-2-oxo-3-phenylbutanoate

C12H13FO3 — CID 10822999

IUPACethyl 3-fluoro-2-oxo-3-phenylbutanoate
SMILESCCOC(=O)C(=O)C(C)(F)c1ccccc1
InChIInChI=1S/C12H13FO3/c1-3-16-11(15)10(14)12(2,13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyXDJPFVCCSGLFJB-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.00
Rot. Bonds4

About ethyl 3-fluoro-2-oxo-3-phenylbutanoate

ethyl 3-fluoro-2-oxo-3-phenylbutanoate (PubChem CID 10822999) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is ethyl 3-fluoro-2-oxo-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-oxo-3-phenylbutanoate
PubChem CID10822999
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Nameethyl 3-fluoro-2-oxo-3-phenylbutanoate
SMILESCCOC(=O)C(=O)C(C)(F)c1ccccc1
InChIInChI=1S/C12H13FO3/c1-3-16-11(15)10(14)12(2,13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyXDJPFVCCSGLFJB-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenylpyruvic acid
CID 997
Methyl phenylacetate
CID 7559
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Ethyl 4-phenylbutanoate
CID 61452
3-Phenyl propyl hexanoate
CID 221417
Methyl 4-Phenylbutyrate
CID 281254

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-oxo-3-phenylbutanoate?
The IUPAC name of ethyl 3-fluoro-2-oxo-3-phenylbutanoate (CID 10822999) is ethyl 3-fluoro-2-oxo-3-phenylbutanoate.
What is the SMILES notation for ethyl 3-fluoro-2-oxo-3-phenylbutanoate?
The canonical SMILES for ethyl 3-fluoro-2-oxo-3-phenylbutanoate is CCOC(=O)C(=O)C(C)(F)c1ccccc1.
What is the InChIKey of ethyl 3-fluoro-2-oxo-3-phenylbutanoate?
The InChIKey is XDJPFVCCSGLFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-3-16-11(15)10(14)12(2,13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-fluoro-2-oxo-3-phenylbutanoate?
ethyl 3-fluoro-2-oxo-3-phenylbutanoate has a molecular weight of 224.23 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-oxo-3-phenylbutanoate is sourced from PubChem (CID 10822999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).