2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione

C12H10F3NO3 — CID 67383644

IUPAC2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione
SMILESCC(O)(CN1C(=O)c2ccccc2C1=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-11(19,12(13,14)15)6-16-9(17)7-4-2-3-5-8(7)10(16)18/h2-5,19H,6H2,1H3
InChIKeySTEPBHWNQFSOFK-UHFFFAOYSA-N
MW273.21 g/mol
LogP1.60
Rot. Bonds2

About 2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione

2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione (PubChem CID 67383644) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione
PubChem CID67383644
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione
SMILESCC(O)(CN1C(=O)c2ccccc2C1=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-11(19,12(13,14)15)6-16-9(17)7-4-2-3-5-8(7)10(16)18/h2-5,19H,6H2,1H3
InChIKeySTEPBHWNQFSOFK-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione
CID 164683727
2-[3,3,3-trifluoro-2-phenyl-2-(trifluoromethyl)propyl]isoindole-1,3-dione
CID 87759453
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
ethane;2,2,2-trifluoroethanamine;2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 164901575
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 834726
2-(3-hydroxy-2,3-dimethylbutan-2-yl)isoindole-1,3-dione
CID 59102632
4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal
CID 89350088
2-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]isoindole-1,3-dione
CID 79390707
2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione
CID 86606190
2-(7-hydroxy-3,7-dimethyloctyl)isoindole-1,3-dione
CID 132513364
ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 830896

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione?
The IUPAC name of 2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione (CID 67383644) is 2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione is CC(O)(CN1C(=O)c2ccccc2C1=O)C(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione?
The InChIKey is STEPBHWNQFSOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-11(19,12(13,14)15)6-16-9(17)7-4-2-3-5-8(7)10(16)18/h2-5,19H,6H2,1H3.
What are the key properties of 2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione?
2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione has a molecular weight of 273.21 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 67383644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).