5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one

C15H18F3NO2 — CID 156666827

IUPAC5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
SMILESCOc1cc(C(C)(C)C)cc2c1C(=O)N(CC(F)(F)F)C2
InChIInChI=1S/C15H18F3NO2/c1-14(2,3)10-5-9-7-19(8-15(16,17)18)13(20)12(9)11(6-10)21-4/h5-6H,7-8H2,1-4H3
InChIKeyNAAAQZLMXCMQGK-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.51
Rot. Bonds2

About 5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one

5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one (PubChem CID 156666827) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
PubChem CID156666827
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
SMILESCOc1cc(C(C)(C)C)cc2c1C(=O)N(CC(F)(F)F)C2
InChIInChI=1S/C15H18F3NO2/c1-14(2,3)10-5-9-7-19(8-15(16,17)18)13(20)12(9)11(6-10)21-4/h5-6H,7-8H2,1-4H3
InChIKeyNAAAQZLMXCMQGK-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
The IUPAC name of 5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one (CID 156666827) is 5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
The canonical SMILES for 5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one is COc1cc(C(C)(C)C)cc2c1C(=O)N(CC(F)(F)F)C2.
What is the InChIKey of 5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
The InChIKey is NAAAQZLMXCMQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-14(2,3)10-5-9-7-19(8-15(16,17)18)13(20)12(9)11(6-10)21-4/h5-6H,7-8H2,1-4H3.
What are the key properties of 5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one has a molecular weight of 301.31 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one is sourced from PubChem (CID 156666827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).