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

C11H9F3O3 — CID 18370722

IUPACmethyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C11H9F3O3/c1-17-10(16)9(15)6-7-4-2-3-5-8(7)11(12,13)14/h2-5H,6H2,1H3
InChIKeyWIIODSYOAAATGH-UHFFFAOYSA-N
MW246.18 g/mol
LogP1.99
Rot. Bonds3

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

methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate (PubChem CID 18370722) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
PubChem CID18370722
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Namemethyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C11H9F3O3/c1-17-10(16)9(15)6-7-4-2-3-5-8(7)11(12,13)14/h2-5H,6H2,1H3
InChIKeyWIIODSYOAAATGH-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
2-[2-(trifluoromethyl)phenyl]acetyl bromide
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CID 18370904
N-[(2S)-2-hydroxy-3-methoxypropyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 97237905
3-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480450
methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate
CID 101336963
methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate
CID 62881824
4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 11746021
5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one
CID 112739531
[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 102335909
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543
dimethyl 2-[[2-(trifluoromethyl)phenyl]methylidene]propanedioate
CID 122395417

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate (CID 18370722) is methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate is COC(=O)C(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is WIIODSYOAAATGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-17-10(16)9(15)6-7-4-2-3-5-8(7)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate?
methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 246.18 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 18370722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).