methyl 2-fluoro-3-oxo-3-phenylpropanoate

C10H9FO3 — CID 12646283

IUPACmethyl 2-fluoro-3-oxo-3-phenylpropanoate
SMILESCOC(=O)C(F)C(=O)c1ccccc1
InChIInChI=1S/C10H9FO3/c1-14-10(13)8(11)9(12)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyZSEUQFAHPLXARP-UHFFFAOYSA-N
MW196.18 g/mol
LogP1.38
Rot. Bonds3

About methyl 2-fluoro-3-oxo-3-phenylpropanoate

methyl 2-fluoro-3-oxo-3-phenylpropanoate (PubChem CID 12646283) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is methyl 2-fluoro-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-oxo-3-phenylpropanoate
PubChem CID12646283
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Namemethyl 2-fluoro-3-oxo-3-phenylpropanoate
SMILESCOC(=O)C(F)C(=O)c1ccccc1
InChIInChI=1S/C10H9FO3/c1-14-10(13)8(11)9(12)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyZSEUQFAHPLXARP-UHFFFAOYSA-N
XLogP1.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.38
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-oxo-3-phenylpropanoate?
The IUPAC name of methyl 2-fluoro-3-oxo-3-phenylpropanoate (CID 12646283) is methyl 2-fluoro-3-oxo-3-phenylpropanoate.
What is the SMILES notation for methyl 2-fluoro-3-oxo-3-phenylpropanoate?
The canonical SMILES for methyl 2-fluoro-3-oxo-3-phenylpropanoate is COC(=O)C(F)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-fluoro-3-oxo-3-phenylpropanoate?
The InChIKey is ZSEUQFAHPLXARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO3/c1-14-10(13)8(11)9(12)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of methyl 2-fluoro-3-oxo-3-phenylpropanoate?
methyl 2-fluoro-3-oxo-3-phenylpropanoate has a molecular weight of 196.18 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 12646283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).