ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate

C12H11F3O3 — CID 91658503

IUPACethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C12H11F3O3/c1-3-18-11(17)10(16)8-5-4-6-9(7(8)2)12(13,14)15/h4-6H,3H2,1-2H3
InChIKeyKTKZNEPWTTYQBH-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.76
Rot. Bonds3

About ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate

ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate (PubChem CID 91658503) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
PubChem CID91658503
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Nameethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C12H11F3O3/c1-3-18-11(17)10(16)8-5-4-6-9(7(8)2)12(13,14)15/h4-6H,3H2,1-2H3
InChIKeyKTKZNEPWTTYQBH-UHFFFAOYSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.76
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

ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate
CID 113420082
ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
CID 115072793
ethyl 2-[3-methyl-4-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
CID 115072663
2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid
CID 54402075
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate
CID 115072489
2-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 146009043
N,2-dimethyl-3-(trifluoromethyl)benzamide
CID 67627642
methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146009067
ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 86649590
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate (CID 91658503) is ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cccc(C(F)(F)F)c1C.
What is the InChIKey of ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate?
The InChIKey is KTKZNEPWTTYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-3-18-11(17)10(16)8-5-4-6-9(7(8)2)12(13,14)15/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate?
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate has a molecular weight of 260.21 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 91658503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).