4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione

C11H5F4NO3 — CID 102235342

IUPAC4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione
SMILESCC(=O)CN1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
InChIInChI=1S/C11H5F4NO3/c1-3(17)2-16-10(18)4-5(11(16)19)7(13)9(15)8(14)6(4)12/h2H2,1H3
InChIKeyAOVTTZJOFQBZLA-UHFFFAOYSA-N
MW275.16 g/mol
LogP1.43
Rot. Bonds2

About 4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione

4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione (PubChem CID 102235342) has the molecular formula C11H5F4NO3 and a molecular weight of 275.16 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione
PubChem CID102235342
Molecular FormulaC11H5F4NO3
Molecular Weight275.16 g/mol
Exact Mass275.02
IUPAC Name4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione
SMILESCC(=O)CN1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
InChIInChI=1S/C11H5F4NO3/c1-3(17)2-16-10(18)4-5(11(16)19)7(13)9(15)8(14)6(4)12/h2H2,1H3
InChIKeyAOVTTZJOFQBZLA-UHFFFAOYSA-N
XLogP1.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)acetic acid
CID 177308398
3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione
CID 176693825
3,4-bis(ethenyl)-1-(2-oxopropyl)pyrrole-2,5-dione
CID 144985941
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
1-(2-oxopropyl)pyrrole-2,5-dione
CID 20692341
methane;1-(2-oxopropyl)pyrrole-2,5-dione
CID 158929127
3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one
CID 58320762
3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione
CID 20692340
6-fluoro-1-(2-oxopropyl)indole-2,3-dione
CID 62024263
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 171592201
4,6-dimethoxy-1-(2-oxopropyl)indole-2,3-dione
CID 12581011

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione (CID 102235342) is 4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione is CC(=O)CN1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione?
The InChIKey is AOVTTZJOFQBZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F4NO3/c1-3(17)2-16-10(18)4-5(11(16)19)7(13)9(15)8(14)6(4)12/h2H2,1H3.
What are the key properties of 4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione?
4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione has a molecular weight of 275.16 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione is sourced from PubChem (CID 102235342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).