methyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate

C10H7F3O3 — CID 15503738

IUPACmethyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3O3/c1-16-9(15)8(14)6-3-2-4-7(5-6)10(11,12)13/h2-5H,1H3
InChIKeyMVLMYOQNOTVJFH-UHFFFAOYSA-N
MW232.16 g/mol
LogP2.06
Rot. Bonds2

About methyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate

methyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 15503738) has the molecular formula C10H7F3O3 and a molecular weight of 232.16 g/mol. Its IUPAC name is methyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID15503738
Molecular FormulaC10H7F3O3
Molecular Weight232.16 g/mol
Exact Mass232.03
IUPAC Namemethyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3O3/c1-16-9(15)8(14)6-3-2-4-7(5-6)10(11,12)13/h2-5H,1H3
InChIKeyMVLMYOQNOTVJFH-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate 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 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate (CID 15503738) is methyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate is COC(=O)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is MVLMYOQNOTVJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O3/c1-16-9(15)8(14)6-3-2-4-7(5-6)10(11,12)13/h2-5H,1H3.
What are the key properties of methyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate?
methyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 232.16 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 15503738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).