fluoro 3-oxo-2-phenylbutanoate

C10H9FO3 — CID 175606788

IUPACfluoro 3-oxo-2-phenylbutanoate
SMILESCC(=O)C(C(=O)OF)c1ccccc1
InChIInChI=1S/C10H9FO3/c1-7(12)9(10(13)14-11)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyGCTIUHLDOJEDKQ-UHFFFAOYSA-N
MW196.18 g/mol
LogP1.79
Rot. Bonds3

About fluoro 3-oxo-2-phenylbutanoate

fluoro 3-oxo-2-phenylbutanoate (PubChem CID 175606788) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is fluoro 3-oxo-2-phenylbutanoate.

Molecular Properties

Compound Namefluoro 3-oxo-2-phenylbutanoate
PubChem CID175606788
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Namefluoro 3-oxo-2-phenylbutanoate
SMILESCC(=O)C(C(=O)OF)c1ccccc1
InChIInChI=1S/C10H9FO3/c1-7(12)9(10(13)14-11)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyGCTIUHLDOJEDKQ-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze fluoro 3-oxo-2-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetyl 3-oxo-2-phenylbutanoate
CID 174449027
phenyl 3-oxo-2-phenylbutanoate
CID 22555082
3-oxo-2-phenylbutanoyl chloride
CID 141413709
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
ethyl 3-oxo-2-phenylbutanimidate
CID 24973924
3-methyl-2-phenylpent-3-enoic acid
CID 173232429
methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate
CID 134123388
1-iodo-1-phenylpropan-2-one
CID 11322912
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854

Frequently Asked Questions

What is the IUPAC name of fluoro 3-oxo-2-phenylbutanoate?
The IUPAC name of fluoro 3-oxo-2-phenylbutanoate (CID 175606788) is fluoro 3-oxo-2-phenylbutanoate.
What is the SMILES notation for fluoro 3-oxo-2-phenylbutanoate?
The canonical SMILES for fluoro 3-oxo-2-phenylbutanoate is CC(=O)C(C(=O)OF)c1ccccc1.
What is the InChIKey of fluoro 3-oxo-2-phenylbutanoate?
The InChIKey is GCTIUHLDOJEDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO3/c1-7(12)9(10(13)14-11)8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of fluoro 3-oxo-2-phenylbutanoate?
fluoro 3-oxo-2-phenylbutanoate has a molecular weight of 196.18 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-oxo-2-phenylbutanoate is sourced from PubChem (CID 175606788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).