3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid

C9H5ClF2O3 — CID 19761165

IUPAC3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc(F)c(F)cc1Cl
InChIInChI=1S/C9H5ClF2O3/c10-5-3-7(12)6(11)1-4(5)2-8(13)9(14)15/h1,3H,2H2,(H,14,15)
InChIKeyPZRKZAOGLKWOKL-UHFFFAOYSA-N
MW234.58 g/mol
LogP1.81
Rot. Bonds3

About 3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid

3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid (PubChem CID 19761165) has the molecular formula C9H5ClF2O3 and a molecular weight of 234.58 g/mol. Its IUPAC name is 3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid
PubChem CID19761165
Molecular FormulaC9H5ClF2O3
Molecular Weight234.58 g/mol
Exact Mass233.99
IUPAC Name3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc(F)c(F)cc1Cl
InChIInChI=1S/C9H5ClF2O3/c10-5-3-7(12)6(11)1-4(5)2-8(13)9(14)15/h1,3H,2H2,(H,14,15)
InChIKeyPZRKZAOGLKWOKL-UHFFFAOYSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.58
LogP ≤ 51.81
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-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
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3-(2,5-dichloro-4-fluorophenyl)propanoic acid
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3-(3,5-dichlorophenyl)-2-oxopropanoic acid
CID 60790009
2-chloro-4,5-difluorobenzoic acid;hydrochloride
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2-(2-chloro-4,5-difluorophenyl)ethanamine;hydrochloride
CID 86091425
sodium 2-(2,4,5-trifluorophenyl)acetate
CID 102551693
2-(2-amino-4-chloro-5-fluorophenyl)acetic acid
CID 19763734
2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid
CID 171020640
2-(5-chloro-2,3-difluoro-6-hydroxyphenyl)-2-oxoacetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid (CID 19761165) is 3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1cc(F)c(F)cc1Cl.
What is the InChIKey of 3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid?
The InChIKey is PZRKZAOGLKWOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2O3/c10-5-3-7(12)6(11)1-4(5)2-8(13)9(14)15/h1,3H,2H2,(H,14,15).
What are the key properties of 3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid?
3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid has a molecular weight of 234.58 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-difluorophenyl)-2-oxopropanoic acid is sourced from PubChem (CID 19761165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).