ethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate

C17H20F3NO3 — CID 86591365

IUPACethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate
SMILESCCOC(=O)CC1c2cc(C(F)(F)F)ccc2C(=O)N1CC(C)C
InChIInChI=1S/C17H20F3NO3/c1-4-24-15(22)8-14-13-7-11(17(18,19)20)5-6-12(13)16(23)21(14)9-10(2)3/h5-7,10,14H,4,8-9H2,1-3H3
InChIKeyINDUJUKDWUPHBQ-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.81
Rot. Bonds5

About ethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate

ethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate (PubChem CID 86591365) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is ethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate
PubChem CID86591365
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Nameethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate
SMILESCCOC(=O)CC1c2cc(C(F)(F)F)ccc2C(=O)N1CC(C)C
InChIInChI=1S/C17H20F3NO3/c1-4-24-15(22)8-14-13-7-11(17(18,19)20)5-6-12(13)16(23)21(14)9-10(2)3/h5-7,10,14H,4,8-9H2,1-3H3
InChIKeyINDUJUKDWUPHBQ-UHFFFAOYSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate (CID 86591365) is ethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate is CCOC(=O)CC1c2cc(C(F)(F)F)ccc2C(=O)N1CC(C)C.
What is the InChIKey of ethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate?
The InChIKey is INDUJUKDWUPHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-4-24-15(22)8-14-13-7-11(17(18,19)20)5-6-12(13)16(23)21(14)9-10(2)3/h5-7,10,14H,4,8-9H2,1-3H3.
What are the key properties of ethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate?
ethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate has a molecular weight of 343.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate is sourced from PubChem (CID 86591365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).