2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid

C11H9F3O3 — CID 117367150

IUPAC2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid
SMILESCC(C)(F)c1cc(F)c(F)c(C(=O)C(=O)O)c1
InChIInChI=1S/C11H9F3O3/c1-11(2,14)5-3-6(9(15)10(16)17)8(13)7(12)4-5/h3-4H,1-2H3,(H,16,17)
InChIKeyCSJZHQDLQKJRIY-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.44
Rot. Bonds3

About 2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid

2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid (PubChem CID 117367150) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid
PubChem CID117367150
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid
SMILESCC(C)(F)c1cc(F)c(F)c(C(=O)C(=O)O)c1
InChIInChI=1S/C11H9F3O3/c1-11(2,14)5-3-6(9(15)10(16)17)8(13)7(12)4-5/h3-4H,1-2H3,(H,16,17)
InChIKeyCSJZHQDLQKJRIY-UHFFFAOYSA-N
XLogP2.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.44
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

2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]propan-2-ol
CID 84695519
5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid
CID 117398703
2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid
CID 117453269
N-[[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]methyl]hydroxylamine
CID 117311837
2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]propan-2-amine
CID 117334212
[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]methanamine
CID 84671367
2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid
CID 117304895
2-(5-tert-butyl-2-hydroxyphenyl)-2-oxoacetic acid
CID 117317802
[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]methanesulfonyl chloride
CID 117462268
5-(2-fluoropropan-2-yl)-2-methylbenzoic acid
CID 84666856
2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 71651332
5-(2-aminopropan-2-yl)-3-fluoro-2-hydroxybenzoic acid
CID 117303699

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid (CID 117367150) is 2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid is CC(C)(F)c1cc(F)c(F)c(C(=O)C(=O)O)c1.
What is the InChIKey of 2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid?
The InChIKey is CSJZHQDLQKJRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-11(2,14)5-3-6(9(15)10(16)17)8(13)7(12)4-5/h3-4H,1-2H3,(H,16,17).
What are the key properties of 2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid?
2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid has a molecular weight of 246.18 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117367150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).