3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid

C10H8F2O3 — CID 170887172

IUPAC3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid
SMILESCc1ccc(C(=O)CC(=O)O)c(F)c1F
InChIInChI=1S/C10H8F2O3/c1-5-2-3-6(10(12)9(5)11)7(13)4-8(14)15/h2-3H,4H2,1H3,(H,14,15)
InChIKeyROYMAFGQIYNPRD-UHFFFAOYSA-N
MW214.17 g/mol
LogP1.93
Rot. Bonds3

About 3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid

3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid (PubChem CID 170887172) has the molecular formula C10H8F2O3 and a molecular weight of 214.17 g/mol. Its IUPAC name is 3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid
PubChem CID170887172
Molecular FormulaC10H8F2O3
Molecular Weight214.17 g/mol
Exact Mass214.04
IUPAC Name3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid
SMILESCc1ccc(C(=O)CC(=O)O)c(F)c1F
InChIInChI=1S/C10H8F2O3/c1-5-2-3-6(10(12)9(5)11)7(13)4-8(14)15/h2-3H,4H2,1H3,(H,14,15)
InChIKeyROYMAFGQIYNPRD-UHFFFAOYSA-N
XLogP1.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
1-(2,3-difluoro-4-methylphenyl)-2-phenylethanone
CID 107512541
2-(cyclopropylmethylamino)-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 107514850
2,3-difluoro-N-methoxy-4-methylbenzamide
CID 168957228
4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514965
7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one
CID 107514831
2-(2-aminoethoxy)-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 107514948
3-(2,6-difluoro-3-methylanilino)-3-oxopropanoic acid
CID 82820377
3-(2-amino-3-methylphenyl)-3-oxopropanoic acid
CID 105446835
3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one
CID 107515023
1-(2,3-difluoro-4-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 107512597
2-(2-chloro-4-fluorophenyl)-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 107512602

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid (CID 170887172) is 3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid is Cc1ccc(C(=O)CC(=O)O)c(F)c1F.
What is the InChIKey of 3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid?
The InChIKey is ROYMAFGQIYNPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O3/c1-5-2-3-6(10(12)9(5)11)7(13)4-8(14)15/h2-3H,4H2,1H3,(H,14,15).
What are the key properties of 3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid?
3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid has a molecular weight of 214.17 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 170887172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).