2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one

C11H12F3NO2 — CID 83208011

IUPAC2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(CCOC(F)(F)F)cc21
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)17-5-4-15-6-8-2-1-3-10(16)9(8)7-15/h6-7H,1-5H2
InChIKeyQQPCQLKFUCWESK-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.54
Rot. Bonds3

About 2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one

2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one (PubChem CID 83208011) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one
PubChem CID83208011
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(CCOC(F)(F)F)cc21
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)17-5-4-15-6-8-2-1-3-10(16)9(8)7-15/h6-7H,1-5H2
InChIKeyQQPCQLKFUCWESK-UHFFFAOYSA-N
XLogP2.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one (CID 83208011) is 2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one is O=C1CCCc2cn(CCOC(F)(F)F)cc21.
What is the InChIKey of 2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is QQPCQLKFUCWESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-11(13,14)17-5-4-15-6-8-2-1-3-10(16)9(8)7-15/h6-7H,1-5H2.
What are the key properties of 2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one?
2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 247.22 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 83208011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).