2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid

C8H3ClF2O3 — CID 117314948

IUPAC2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C8H3ClF2O3/c9-4-2-5(10)3(1-6(4)11)7(12)8(13)14/h1-2H,(H,13,14)
InChIKeyDZMAVINAEDXNEZ-UHFFFAOYSA-N
MW220.56 g/mol
LogP1.89
Rot. Bonds2

About 2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid

2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid (PubChem CID 117314948) has the molecular formula C8H3ClF2O3 and a molecular weight of 220.56 g/mol. Its IUPAC name is 2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
PubChem CID117314948
Molecular FormulaC8H3ClF2O3
Molecular Weight220.56 g/mol
Exact Mass219.97
IUPAC Name2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C8H3ClF2O3/c9-4-2-5(10)3(1-6(4)11)7(12)8(13)14/h1-2H,(H,13,14)
InChIKeyDZMAVINAEDXNEZ-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.56
LogP ≤ 51.89
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-(4-chloro-2-fluorophenyl)-2-oxoacetic acid
CID 70204169
(2-chloro-4,5-difluorophenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 107475698
2-(2-chloro-5-fluorophenyl)-2-oxoacetic acid
CID 117291128
1-(4-chloro-2,5-difluorophenyl)-2-methylprop-1-en-1-ol
CID 164945789
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one
CID 84787105
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
2-[4-chloro-2-fluoro-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxoacetic acid
CID 141015580
1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one
CID 114962072
2-(2,5-dichloro-3-fluorophenyl)-2-oxoacetic acid
CID 117345899
2-oxo-2-(2,4,5-trichlorophenyl)acetic acid
CID 12902422
(4-chloro-2,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 82772045

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid?
The IUPAC name of 2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid (CID 117314948) is 2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid is O=C(O)C(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid?
The InChIKey is DZMAVINAEDXNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF2O3/c9-4-2-5(10)3(1-6(4)11)7(12)8(13)14/h1-2H,(H,13,14).
What are the key properties of 2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid?
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid has a molecular weight of 220.56 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid is sourced from PubChem (CID 117314948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).