2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid

C8H3Cl2FO3 — CID 117345899

IUPAC2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Cl)cc(F)c1Cl
InChIInChI=1S/C8H3Cl2FO3/c9-3-1-4(7(12)8(13)14)6(10)5(11)2-3/h1-2H,(H,13,14)
InChIKeyLEDYAGYRAMXSKZ-UHFFFAOYSA-N
MW237.01 g/mol
LogP2.40
Rot. Bonds2

About 2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid

2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid (PubChem CID 117345899) has the molecular formula C8H3Cl2FO3 and a molecular weight of 237.01 g/mol. Its IUPAC name is 2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid
PubChem CID117345899
Molecular FormulaC8H3Cl2FO3
Molecular Weight237.01 g/mol
Exact Mass235.94
IUPAC Name2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Cl)cc(F)c1Cl
InChIInChI=1S/C8H3Cl2FO3/c9-3-1-4(7(12)8(13)14)6(10)5(11)2-3/h1-2H,(H,13,14)
InChIKeyLEDYAGYRAMXSKZ-UHFFFAOYSA-N
XLogP2.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.01
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-3-fluorobenzamide
CID 121228309
2-(4-chloro-2-fluorophenyl)-2-oxoacetic acid
CID 70204169
1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one
CID 146009509
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948
1-(2,5-dichloro-3-fluorophenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 146009518
cyclohexyl-(2,5-dichloro-3-fluorophenyl)methanone
CID 146009541
2-[5-chloro-2-(difluoromethyl)phenyl]-2-oxoacetic acid
CID 117341242
2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117333337
5-chloro-3-fluoro-2-iodobenzoic acid
CID 171001878
methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate
CID 146009527
2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
CID 82296770
2-(2-chloro-5-fluorophenyl)-2-oxoacetic acid
CID 117291128

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid?
The IUPAC name of 2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid (CID 117345899) is 2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid is O=C(O)C(=O)c1cc(Cl)cc(F)c1Cl.
What is the InChIKey of 2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid?
The InChIKey is LEDYAGYRAMXSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2FO3/c9-3-1-4(7(12)8(13)14)6(10)5(11)2-3/h1-2H,(H,13,14).
What are the key properties of 2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid?
2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid has a molecular weight of 237.01 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid is sourced from PubChem (CID 117345899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).