3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one

C15H18F3NO2 — CID 106987291

IUPAC3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one
SMILESCC(C1C(=O)Nc2ccc(OC(F)(F)F)cc21)C(C)(C)C
InChIInChI=1S/C15H18F3NO2/c1-8(14(2,3)4)12-10-7-9(21-15(16,17)18)5-6-11(10)19-13(12)20/h5-8,12H,1-4H3,(H,19,20)
InChIKeyLRSYGGULHRSITD-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.30
Rot. Bonds2

About 3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one

3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one (PubChem CID 106987291) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one
PubChem CID106987291
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one
SMILESCC(C1C(=O)Nc2ccc(OC(F)(F)F)cc21)C(C)(C)C
InChIInChI=1S/C15H18F3NO2/c1-8(14(2,3)4)12-10-7-9(21-15(16,17)18)5-6-11(10)19-13(12)20/h5-8,12H,1-4H3,(H,19,20)
InChIKeyLRSYGGULHRSITD-UHFFFAOYSA-N
XLogP4.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one?
The IUPAC name of 3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one (CID 106987291) is 3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one is CC(C1C(=O)Nc2ccc(OC(F)(F)F)cc21)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one?
The InChIKey is LRSYGGULHRSITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-8(14(2,3)4)12-10-7-9(21-15(16,17)18)5-6-11(10)19-13(12)20/h5-8,12H,1-4H3,(H,19,20).
What are the key properties of 3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one?
3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one has a molecular weight of 301.31 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-yl)-5-(trifluoromethoxy)-1,3-dihydroindol-2-one is sourced from PubChem (CID 106987291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).