3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one

C14H13F3O3 — CID 165441738

IUPAC3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one
SMILESCCc1cccc2c1CC(C(C)=O)(C(F)(F)F)OC2=O
InChIInChI=1S/C14H13F3O3/c1-3-9-5-4-6-10-11(9)7-13(8(2)18,14(15,16)17)20-12(10)19/h4-6H,3,7H2,1-2H3
InChIKeyCQUFDYJFMZKACO-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.85
Rot. Bonds2

About 3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one

3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one (PubChem CID 165441738) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one.

Molecular Properties

Compound Name3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one
PubChem CID165441738
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one
SMILESCCc1cccc2c1CC(C(C)=O)(C(F)(F)F)OC2=O
InChIInChI=1S/C14H13F3O3/c1-3-9-5-4-6-10-11(9)7-13(8(2)18,14(15,16)17)20-12(10)19/h4-6H,3,7H2,1-2H3
InChIKeyCQUFDYJFMZKACO-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one
CID 165441746
8-ethyl-2,2-dimethyl-3H-chromen-4-one
CID 64698496
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
1-[2-ethyl-6-(trifluoromethyl)phenyl]ethanone
CID 149400336
1-(2,6-diethylphenyl)ethanone
CID 14939611
2-ethyl-6-(3-ethyl-2-hydroxyphenyl)phenol
CID 14783606
4-ethyl-3-hydroxy-1,3-dihydroindol-2-one
CID 53484480
5-ethylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67994127
1-[3-ethyl-2-(trifluoromethyl)phenyl]propan-2-one
CID 118835917
5-ethyl-3,4-dihydro-2H-naphthalen-1-one
CID 589817
1-(4,8-diethyl-1-hydroxy-2H-naphthalen-1-yl)ethanone
CID 141151450
3-bromo-5-fluoro-3-methyl-4H-isochromen-1-one
CID 71271857

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one?
The IUPAC name of 3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one (CID 165441738) is 3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one.
What is the SMILES notation for 3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one?
The canonical SMILES for 3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one is CCc1cccc2c1CC(C(C)=O)(C(F)(F)F)OC2=O.
What is the InChIKey of 3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one?
The InChIKey is CQUFDYJFMZKACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3/c1-3-9-5-4-6-10-11(9)7-13(8(2)18,14(15,16)17)20-12(10)19/h4-6H,3,7H2,1-2H3.
What are the key properties of 3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one?
3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one has a molecular weight of 286.25 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-ethyl-3-(trifluoromethyl)-4H-isochromen-1-one is sourced from PubChem (CID 165441738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).