2-(4-fluorophenyl)-2-oxoacetic acid

C8H5FO3 — CID 579440

IUPAC2-(4-fluorophenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C8H5FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H,(H,11,12)
InChIKeyYRGDGXWJSRZRAS-UHFFFAOYSA-N
MW168.12 g/mol
LogP1.09
Rot. Bonds2

About 2-(4-fluorophenyl)-2-oxoacetic acid

2-(4-fluorophenyl)-2-oxoacetic acid (PubChem CID 579440) has the molecular formula C8H5FO3 and a molecular weight of 168.12 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-oxoacetic acid
PubChem CID579440
Molecular FormulaC8H5FO3
Molecular Weight168.12 g/mol
Exact Mass168.02
IUPAC Name2-(4-fluorophenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C8H5FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H,(H,11,12)
InChIKeyYRGDGXWJSRZRAS-UHFFFAOYSA-N
XLogP1.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenylacetic Acid
CID 999
Phenylpyruvic acid
CID 997
Phenylglyoxylic Acid
CID 11915
1-Hydroxycyclohexyl phenyl ketone
CID 70355
2-Hydroxy-2-methyl-1-phenylpropan-1-one
CID 81984
alpha-Hydroxyacetophenone
CID 68490
2-Fluorobenzoic acid
CID 9935
Methyl phenylglyoxalate
CID 84835
2,6-Difluorobenzoic acid
CID 9796
3-Benzoylpropionic acid
CID 72871
Ethanone, 1-phenyl-, dihydroxy deriv.
CID 99611
(3-Benzoylphenyl)acetic acid
CID 30931

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-oxoacetic acid?
The IUPAC name of 2-(4-fluorophenyl)-2-oxoacetic acid (CID 579440) is 2-(4-fluorophenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-fluorophenyl)-2-oxoacetic acid is O=C(O)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-oxoacetic acid?
The InChIKey is YRGDGXWJSRZRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H,(H,11,12).
What are the key properties of 2-(4-fluorophenyl)-2-oxoacetic acid?
2-(4-fluorophenyl)-2-oxoacetic acid has a molecular weight of 168.12 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-oxoacetic acid is sourced from PubChem (CID 579440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).