2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C11H15F2NO3 — CID 106172584

IUPAC2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CC(F)(F)CO
InChIInChI=1S/C11H15F2NO3/c12-11(13,6-15)5-14-9(16)7-3-1-2-4-8(7)10(14)17/h7-8,15H,1-6H2
InChIKeyBUWHYKLQVRINNS-UHFFFAOYSA-N
MW247.24 g/mol
LogP0.79
Rot. Bonds3

About 2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 106172584) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID106172584
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Name2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CC(F)(F)CO
InChIInChI=1S/C11H15F2NO3/c12-11(13,6-15)5-14-9(16)7-3-1-2-4-8(7)10(14)17/h7-8,15H,1-6H2
InChIKeyBUWHYKLQVRINNS-UHFFFAOYSA-N
XLogP0.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 106172584) is 2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CC(F)(F)CO.
What is the InChIKey of 2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is BUWHYKLQVRINNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3/c12-11(13,6-15)5-14-9(16)7-3-1-2-4-8(7)10(14)17/h7-8,15H,1-6H2.
What are the key properties of 2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 247.24 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-3-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 106172584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).