2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid

C9H4ClF3O4 — CID 117424966

IUPAC2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Cl)c(O)cc1C(F)(F)F
InChIInChI=1S/C9H4ClF3O4/c10-5-1-3(7(15)8(16)17)4(2-6(5)14)9(11,12)13/h1-2,14H,(H,16,17)
InChIKeyHYRBXIOHTUBODZ-UHFFFAOYSA-N
MW268.57 g/mol
LogP2.33
Rot. Bonds2

About 2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid

2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid (PubChem CID 117424966) has the molecular formula C9H4ClF3O4 and a molecular weight of 268.57 g/mol. Its IUPAC name is 2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid
PubChem CID117424966
Molecular FormulaC9H4ClF3O4
Molecular Weight268.57 g/mol
Exact Mass267.98
IUPAC Name2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Cl)c(O)cc1C(F)(F)F
InChIInChI=1S/C9H4ClF3O4/c10-5-1-3(7(15)8(16)17)4(2-6(5)14)9(11,12)13/h1-2,14H,(H,16,17)
InChIKeyHYRBXIOHTUBODZ-UHFFFAOYSA-N
XLogP2.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.57
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetic acid
CID 117305831
4-amino-2-chloro-5-(trifluoromethyl)phenol
CID 131210150
2-oxo-2-(2,4,5-trichlorophenyl)acetic acid
CID 12902422
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 117454085
2-(5-chloro-2,3-difluoro-4-hydroxyphenyl)-2-oxoacetic acid
CID 117345699
bis(5-chloro-2,4-dihydroxyphenyl)methanone
CID 101362885
2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol
CID 117445069
2-chloro-4-[(methoxyamino)methyl]-5-(trifluoromethyl)phenol
CID 117391955
1-[5-fluoro-4-hydroxy-2-(trifluoromethyl)phenyl]ethanone
CID 171016157
4-chloro-5-fluoro-2-(trifluoromethyl)benzoyl chloride
CID 171009076
2-bromo-5-chloro-4-hydroxybenzoic acid
CID 131397859
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid (CID 117424966) is 2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1cc(Cl)c(O)cc1C(F)(F)F.
What is the InChIKey of 2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid?
The InChIKey is HYRBXIOHTUBODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3O4/c10-5-1-3(7(15)8(16)17)4(2-6(5)14)9(11,12)13/h1-2,14H,(H,16,17).
What are the key properties of 2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid?
2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid has a molecular weight of 268.57 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117424966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).