3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid

C11H9FO4 — CID 167258997

IUPAC3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(=O)C(=O)F)cc1
InChIInChI=1S/C11H9FO4/c12-11(16)10(15)8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5H,3,6H2,(H,13,14)
InChIKeyNJEWDIITHHNMHK-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.38
Rot. Bonds5

About 3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid

3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid (PubChem CID 167258997) has the molecular formula C11H9FO4 and a molecular weight of 224.19 g/mol. Its IUPAC name is 3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid
PubChem CID167258997
Molecular FormulaC11H9FO4
Molecular Weight224.19 g/mol
Exact Mass224.05
IUPAC Name3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(=O)C(=O)F)cc1
InChIInChI=1S/C11H9FO4/c12-11(16)10(15)8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5H,3,6H2,(H,13,14)
InChIKeyNJEWDIITHHNMHK-UHFFFAOYSA-N
XLogP1.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid
CID 129322720
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
4-(2-carboxyethyl)phenolate
CID 101364536
3-(4-pent-2-en-3-ylphenyl)propanoic acid
CID 68735558
lanthanum;3-phenylpropanoic acid
CID 174887955
3-[4-(3-methylbutanoyl)phenyl]propanoic acid
CID 94686145
3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 822003
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid (CID 167258997) is 3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid is O=C(O)CCc1ccc(C(=O)C(=O)F)cc1.
What is the InChIKey of 3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid?
The InChIKey is NJEWDIITHHNMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO4/c12-11(16)10(15)8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5H,3,6H2,(H,13,14).
What are the key properties of 3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid?
3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid has a molecular weight of 224.19 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid is sourced from PubChem (CID 167258997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).