methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

C11H9F3O3 — CID 735882

IUPACmethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)11(12,13)14/h2-5H,6H2,1H3
InChIKeyNMJOILIYLOHXGP-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.45
Rot. Bonds3

About methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 735882) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID735882
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Namemethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)11(12,13)14/h2-5H,6H2,1H3
InChIKeyNMJOILIYLOHXGP-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (CID 735882) is methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)CC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is NMJOILIYLOHXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 246.18 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 735882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).