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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Related Compounds

6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102474354
2-ethyl-5,6-difluoroisoindole-1,3-dione
CID 58482849
5,6-difluoro-2-(1-hydroxy-4-methylpentan-3-yl)isoindole-1,3-dione
CID 106353552
1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione
CID 64998675
2-[2-(azidomethyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypropyl]isoindole-1,3-dione
CID 10549993
2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione
CID 10757704
8-[2-ethyl-2-(hydroxymethyl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 106253808
3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid
CID 106108327
2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one
CID 91537013
1-[2-(bromomethyl)-2-ethylbutyl]-6-fluoroindole-2,3-dione
CID 64998346
2-(2,2-diethyl-3-methyl-3-propylhexyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 129267761
5-methyl-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 142829685

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).