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

C17H18F3NO3 — CID 69058875

IUPACethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate
SMILESCCOC(=O)CC1c2cc(C(F)(F)F)ccc2C(=O)N1CC1CC1
InChIInChI=1S/C17H18F3NO3/c1-2-24-15(22)8-14-13-7-11(17(18,19)20)5-6-12(13)16(23)21(14)9-10-3-4-10/h5-7,10,14H,2-4,8-9H2,1H3
InChIKeyXKBITQCWCFEAQB-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.57
Rot. Bonds5

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

ethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate (PubChem CID 69058875) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is ethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate
PubChem CID69058875
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Nameethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate
SMILESCCOC(=O)CC1c2cc(C(F)(F)F)ccc2C(=O)N1CC1CC1
InChIInChI=1S/C17H18F3NO3/c1-2-24-15(22)8-14-13-7-11(17(18,19)20)5-6-12(13)16(23)21(14)9-10-3-4-10/h5-7,10,14H,2-4,8-9H2,1H3
InChIKeyXKBITQCWCFEAQB-UHFFFAOYSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate (CID 69058875) is ethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate is CCOC(=O)CC1c2cc(C(F)(F)F)ccc2C(=O)N1CC1CC1.
What is the InChIKey of ethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate?
The InChIKey is XKBITQCWCFEAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-2-24-15(22)8-14-13-7-11(17(18,19)20)5-6-12(13)16(23)21(14)9-10-3-4-10/h5-7,10,14H,2-4,8-9H2,1H3.
What are the key properties of ethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate?
ethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate has a molecular weight of 341.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(cyclopropylmethyl)-3-oxo-6-(trifluoromethyl)-1H-isoindol-1-yl]acetate is sourced from PubChem (CID 69058875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).