acetyl 2-ethyl-3-(trifluoromethyl)benzoate

C12H11F3O3 — CID 151362688

IUPACacetyl 2-ethyl-3-(trifluoromethyl)benzoate
SMILESCCc1c(C(=O)OC(C)=O)cccc1C(F)(F)F
InChIInChI=1S/C12H11F3O3/c1-3-8-9(11(17)18-7(2)16)5-4-6-10(8)12(13,14)15/h4-6H,3H2,1-2H3
InChIKeyOOUFXIIDZAGXDE-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.97
Rot. Bonds2

About acetyl 2-ethyl-3-(trifluoromethyl)benzoate

acetyl 2-ethyl-3-(trifluoromethyl)benzoate (PubChem CID 151362688) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is acetyl 2-ethyl-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameacetyl 2-ethyl-3-(trifluoromethyl)benzoate
PubChem CID151362688
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Nameacetyl 2-ethyl-3-(trifluoromethyl)benzoate
SMILESCCc1c(C(=O)OC(C)=O)cccc1C(F)(F)F
InChIInChI=1S/C12H11F3O3/c1-3-8-9(11(17)18-7(2)16)5-4-6-10(8)12(13,14)15/h4-6H,3H2,1-2H3
InChIKeyOOUFXIIDZAGXDE-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171033840
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate
CID 157266168
1-[2-ethyl-6-(trifluoromethyl)phenyl]ethanone
CID 149400336
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543
ethyl 2-isocyanato-3-(trifluoromethyl)benzoate
CID 150058107
acetyl 2,3-difluorobenzoate
CID 150014142
methyl 2-(trifluoromethyl)benzoate
CID 2775578
1-[2-methylsulfanyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 166640850
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate
CID 122650109
diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate
CID 88531370
1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 58572634

Frequently Asked Questions

What is the IUPAC name of acetyl 2-ethyl-3-(trifluoromethyl)benzoate?
The IUPAC name of acetyl 2-ethyl-3-(trifluoromethyl)benzoate (CID 151362688) is acetyl 2-ethyl-3-(trifluoromethyl)benzoate.
What is the SMILES notation for acetyl 2-ethyl-3-(trifluoromethyl)benzoate?
The canonical SMILES for acetyl 2-ethyl-3-(trifluoromethyl)benzoate is CCc1c(C(=O)OC(C)=O)cccc1C(F)(F)F.
What is the InChIKey of acetyl 2-ethyl-3-(trifluoromethyl)benzoate?
The InChIKey is OOUFXIIDZAGXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-3-8-9(11(17)18-7(2)16)5-4-6-10(8)12(13,14)15/h4-6H,3H2,1-2H3.
What are the key properties of acetyl 2-ethyl-3-(trifluoromethyl)benzoate?
acetyl 2-ethyl-3-(trifluoromethyl)benzoate has a molecular weight of 260.21 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-ethyl-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 151362688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).