3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid

C11H9F3O3 — CID 53443936

IUPAC3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c12-11(13,14)8-3-1-7(2-4-8)5-9(15)6-10(16)17/h1-4H,5-6H2,(H,16,17)
InChIKeyVIWYZOUSDLIGOR-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.29
Rot. Bonds4

About 3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid

3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 53443936) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
PubChem CID53443936
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c12-11(13,14)8-3-1-7(2-4-8)5-9(15)6-10(16)17/h1-4H,5-6H2,(H,16,17)
InChIKeyVIWYZOUSDLIGOR-UHFFFAOYSA-N
XLogP2.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2,2-trifluoroethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 116588598
4-(4-hydroxyphenyl)-3-oxobutanoic acid
CID 91396936
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 62692540
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
1-(2-methoxyethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 116591542
(2Z)-2-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 165486391
4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 63833110
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
1-(4-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 91020415
1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 65129885
(2R)-3-hydroxy-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 80751533

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid (CID 53443936) is 3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid is O=C(O)CC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is VIWYZOUSDLIGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c12-11(13,14)8-3-1-7(2-4-8)5-9(15)6-10(16)17/h1-4H,5-6H2,(H,16,17).
What are the key properties of 3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid?
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 246.18 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 53443936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).