2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione

C13H12F3NO3 — CID 164683727

IUPAC2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione
SMILESCC(O)(CN1C(=O)c2ccccc2C1=O)CC(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-12(20,6-13(14,15)16)7-17-10(18)8-4-2-3-5-9(8)11(17)19/h2-5,20H,6-7H2,1H3
InChIKeyKIBZLDRKLUTRKN-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.99
Rot. Bonds3

About 2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione

2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione (PubChem CID 164683727) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione
PubChem CID164683727
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione
SMILESCC(O)(CN1C(=O)c2ccccc2C1=O)CC(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-12(20,6-13(14,15)16)7-17-10(18)8-4-2-3-5-9(8)11(17)19/h2-5,20H,6-7H2,1H3
InChIKeyKIBZLDRKLUTRKN-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.99
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-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 67383644
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
ethane;2,2,2-trifluoroethanamine;2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 164901575
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
2-[3,3,3-trifluoro-2-phenyl-2-(trifluoromethyl)propyl]isoindole-1,3-dione
CID 87759453
2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione
CID 86606190
(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-[2,2,4,4-tetramethyl-5-(5-methylimidazol-1-yl)pentyl]isoindole-1,3-dione
CID 145497538
ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 830896
2-(trimethylstannylmethyl)isoindole-1,3-dione
CID 10426383

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione?
The IUPAC name of 2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione (CID 164683727) is 2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione is CC(O)(CN1C(=O)c2ccccc2C1=O)CC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione?
The InChIKey is KIBZLDRKLUTRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-12(20,6-13(14,15)16)7-17-10(18)8-4-2-3-5-9(8)11(17)19/h2-5,20H,6-7H2,1H3.
What are the key properties of 2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione?
2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione has a molecular weight of 287.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 164683727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).