2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one

C12H12F3NO2 — CID 172605277

IUPAC2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one
SMILESCC(C)N1Cc2cc(OC(F)(F)F)ccc2C1=O
InChIInChI=1S/C12H12F3NO2/c1-7(2)16-6-8-5-9(18-12(13,14)15)3-4-10(8)11(16)17/h3-5,7H,6H2,1-2H3
InChIKeyKJYVQZAIJGCYOC-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.95
Rot. Bonds2

About 2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one

2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one (PubChem CID 172605277) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one
PubChem CID172605277
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one
SMILESCC(C)N1Cc2cc(OC(F)(F)F)ccc2C1=O
InChIInChI=1S/C12H12F3NO2/c1-7(2)16-6-8-5-9(18-12(13,14)15)3-4-10(8)11(16)17/h3-5,7H,6H2,1-2H3
InChIKeyKJYVQZAIJGCYOC-UHFFFAOYSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one?
The IUPAC name of 2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one (CID 172605277) is 2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one is CC(C)N1Cc2cc(OC(F)(F)F)ccc2C1=O.
What is the InChIKey of 2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one?
The InChIKey is KJYVQZAIJGCYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-7(2)16-6-8-5-9(18-12(13,14)15)3-4-10(8)11(16)17/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one?
2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one has a molecular weight of 259.23 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one is sourced from PubChem (CID 172605277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).