ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate

C13H13F3O3 — CID 134640898

IUPACethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(CC(C)=O)cccc1C(F)(F)F
InChIInChI=1S/C13H13F3O3/c1-3-19-12(18)11-9(7-8(2)17)5-4-6-10(11)13(14,15)16/h4-6H,3,7H2,1-2H3
InChIKeyGTSYPPZNZMZIJC-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.01
Rot. Bonds4

About ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate

ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate (PubChem CID 134640898) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
PubChem CID134640898
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Nameethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1c(CC(C)=O)cccc1C(F)(F)F
InChIInChI=1S/C13H13F3O3/c1-3-19-12(18)11-9(7-8(2)17)5-4-6-10(11)13(14,15)16/h4-6H,3,7H2,1-2H3
InChIKeyGTSYPPZNZMZIJC-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-methyl-6-(2-oxopropyl)benzoate
CID 134632319
ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate
CID 134640914
ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate
CID 134649222
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543
1-[2-ethyl-6-(trifluoromethyl)phenyl]ethanone
CID 149400336
1-[5-(trifluoromethyl)naphthalen-1-yl]propan-2-one
CID 69366475
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
CID 79242596
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
2-methylpent-2-enyl 2,6-bis(trifluoromethyl)benzoate
CID 143817709
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000
1-[3-ethyl-2-(trifluoromethyl)phenyl]propan-2-one
CID 118835917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate (CID 134640898) is ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate is CCOC(=O)c1c(CC(C)=O)cccc1C(F)(F)F.
What is the InChIKey of ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate?
The InChIKey is GTSYPPZNZMZIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-3-19-12(18)11-9(7-8(2)17)5-4-6-10(11)13(14,15)16/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate?
ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate has a molecular weight of 274.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 134640898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).