2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid

C11H9F3O3 — CID 53430718

IUPAC2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c1-6(10(16)17)9(15)7-2-4-8(5-3-7)11(12,13)14/h2-6H,1H3,(H,16,17)
InChIKeyZJEVJBAATZUXLO-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.61
Rot. Bonds3

About 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid

2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 53430718) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID53430718
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c1-6(10(16)17)9(15)7-2-4-8(5-3-7)11(12,13)14/h2-6H,1H3,(H,16,17)
InChIKeyZJEVJBAATZUXLO-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 114970666
ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
CID 98044853
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769
2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone
CID 155932133
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 116918210
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548
2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
CID 131874843

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 53430718) is 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid is CC(C(=O)O)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is ZJEVJBAATZUXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-6(10(16)17)9(15)7-2-4-8(5-3-7)11(12,13)14/h2-6H,1H3,(H,16,17).
What are the key properties of 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid?
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 246.18 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 53430718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).