3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one

C15H16F3NO4 — CID 164677935

IUPAC3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
SMILESCC(=O)C(C)(C)COC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C15H16F3NO4/c1-9(20)13(2,3)8-23-14(15(16,17)18)11-7-5-4-6-10(11)12(21)19(14)22/h4-7,22H,8H2,1-3H3
InChIKeyCRENAACNPDSXCI-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.88
Rot. Bonds4

About 3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one

3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one (PubChem CID 164677935) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one.

Molecular Properties

Compound Name3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
PubChem CID164677935
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
SMILESCC(=O)C(C)(C)COC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C15H16F3NO4/c1-9(20)13(2,3)8-23-14(15(16,17)18)11-7-5-4-6-10(11)12(21)19(14)22/h4-7,22H,8H2,1-3H3
InChIKeyCRENAACNPDSXCI-UHFFFAOYSA-N
XLogP2.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one?
The IUPAC name of 3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one (CID 164677935) is 3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one.
What is the SMILES notation for 3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one?
The canonical SMILES for 3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one is CC(=O)C(C)(C)COC1(C(F)(F)F)c2ccccc2C(=O)N1O.
What is the InChIKey of 3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one?
The InChIKey is CRENAACNPDSXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-9(20)13(2,3)8-23-14(15(16,17)18)11-7-5-4-6-10(11)12(21)19(14)22/h4-7,22H,8H2,1-3H3.
What are the key properties of 3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one?
3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one has a molecular weight of 331.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3-oxobutoxy)-2-hydroxy-3-(trifluoromethyl)isoindol-1-one is sourced from PubChem (CID 164677935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).