2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione

C15H17F2NO3 — CID 106253994

IUPAC2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione
SMILESCCC(CC)(CO)CN1C(=O)c2cc(F)c(F)cc2C1=O
InChIInChI=1S/C15H17F2NO3/c1-3-15(4-2,8-19)7-18-13(20)9-5-11(16)12(17)6-10(9)14(18)21/h5-6,19H,3-4,7-8H2,1-2H3
InChIKeyZTKUKXLLNCVKQG-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.36
Rot. Bonds5

About 2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione

2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione (PubChem CID 106253994) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione
PubChem CID106253994
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione
SMILESCCC(CC)(CO)CN1C(=O)c2cc(F)c(F)cc2C1=O
InChIInChI=1S/C15H17F2NO3/c1-3-15(4-2,8-19)7-18-13(20)9-5-11(16)12(17)6-10(9)14(18)21/h5-6,19H,3-4,7-8H2,1-2H3
InChIKeyZTKUKXLLNCVKQG-UHFFFAOYSA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.36
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-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione?
The IUPAC name of 2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione (CID 106253994) is 2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione?
The canonical SMILES for 2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione is CCC(CC)(CO)CN1C(=O)c2cc(F)c(F)cc2C1=O.
What is the InChIKey of 2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione?
The InChIKey is ZTKUKXLLNCVKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-3-15(4-2,8-19)7-18-13(20)9-5-11(16)12(17)6-10(9)14(18)21/h5-6,19H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione?
2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione has a molecular weight of 297.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione is sourced from PubChem (CID 106253994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).