4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid

C12H12F2O3 — CID 79414908

IUPAC4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H12F2O3/c1-6(7(2)12(16)17)11(15)9-4-3-8(13)5-10(9)14/h3-7H,1-2H3,(H,16,17)
InChIKeyCUKBPMFCFHOUNE-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.50
Rot. Bonds4

About 4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid

4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 79414908) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID79414908
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H12F2O3/c1-6(7(2)12(16)17)11(15)9-4-3-8(13)5-10(9)14/h3-7H,1-2H3,(H,16,17)
InChIKeyCUKBPMFCFHOUNE-UHFFFAOYSA-N
XLogP2.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
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3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid
CID 18700465
3-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 79729834
1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
1-(2,4-difluorophenyl)-2-phenylsulfanylpropan-1-one
CID 43232354
2-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)propan-1-one
CID 62051545
4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414229
4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496981
1-(2,4-difluorophenyl)-2-(4-fluorophenoxy)propan-1-one
CID 43232352
3-(2,4-difluorophenyl)but-3-en-2-ol
CID 23289047

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid (CID 79414908) is 4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is CUKBPMFCFHOUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-6(7(2)12(16)17)11(15)9-4-3-8(13)5-10(9)14/h3-7H,1-2H3,(H,16,17).
What are the key properties of 4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 242.22 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 79414908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).