4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid

C13H14F2O3 — CID 113329072

IUPAC4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1cccc(C(F)F)c1
InChIInChI=1S/C13H14F2O3/c1-7(8(2)13(17)18)11(16)9-4-3-5-10(6-9)12(14)15/h3-8,12H,1-2H3,(H,17,18)
InChIKeyPMHFYMJRNOAMAH-UHFFFAOYSA-N
MW256.25 g/mol
LogP3.16
Rot. Bonds5

About 4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid

4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 113329072) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID113329072
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1cccc(C(F)F)c1
InChIInChI=1S/C13H14F2O3/c1-7(8(2)13(17)18)11(16)9-4-3-5-10(6-9)12(14)15/h3-8,12H,1-2H3,(H,17,18)
InChIKeyPMHFYMJRNOAMAH-UHFFFAOYSA-N
XLogP3.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413670
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
3-(difluoromethyl)benzoyl chloride
CID 58552883
1-[3-(difluoromethyl)phenyl]propan-1-one
CID 118813274
4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414571
3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one
CID 116599007
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235
3-amino-1-(3,4-difluorophenyl)-2-methyl-3-phenylpropan-1-one
CID 116598880
4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 83230903
3-fluoro-2-(3-hydroxyphenyl)butanoic acid
CID 105451302
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid (CID 113329072) is 4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)c1cccc(C(F)F)c1.
What is the InChIKey of 4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is PMHFYMJRNOAMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-7(8(2)13(17)18)11(16)9-4-3-5-10(6-9)12(14)15/h3-8,12H,1-2H3,(H,17,18).
What are the key properties of 4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid?
4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 256.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 113329072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).