1-butyl-4,6-difluoroindole-2,3-dione

C12H11F2NO2 — CID 61357345

IUPAC1-butyl-4,6-difluoroindole-2,3-dione
SMILESCCCCN1C(=O)C(=O)c2c(F)cc(F)cc21
InChIInChI=1S/C12H11F2NO2/c1-2-3-4-15-9-6-7(13)5-8(14)10(9)11(16)12(15)17/h5-6H,2-4H2,1H3
InChIKeySPXNMHVIRSIOCA-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.29
Rot. Bonds3

About 1-butyl-4,6-difluoroindole-2,3-dione

1-butyl-4,6-difluoroindole-2,3-dione (PubChem CID 61357345) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 1-butyl-4,6-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-butyl-4,6-difluoroindole-2,3-dione
PubChem CID61357345
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name1-butyl-4,6-difluoroindole-2,3-dione
SMILESCCCCN1C(=O)C(=O)c2c(F)cc(F)cc21
InChIInChI=1S/C12H11F2NO2/c1-2-3-4-15-9-6-7(13)5-8(14)10(9)11(16)12(15)17/h5-6H,2-4H2,1H3
InChIKeySPXNMHVIRSIOCA-UHFFFAOYSA-N
XLogP2.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-difluoro-1-(4-oxopentyl)indole-2,3-dione
CID 62023301
1-[2-(ethylamino)ethyl]-4,6-difluoroindole-2,3-dione
CID 61388200
4,6-difluoro-1-[2-(methylamino)ethyl]indole-2,3-dione
CID 61388334
4,6-difluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione
CID 62070844
1-(2-chloroprop-2-enyl)-4,6-difluoroindole-2,3-dione
CID 61359484
4,6-difluoro-1-(2-thiophen-2-ylethyl)indole-2,3-dione
CID 63775885
4,6-difluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
CID 61359679
5-bromo-6-fluoro-1-hexylindole-2,3-dione
CID 61357354
1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,6-difluoroindole-2,3-dione
CID 65014649
1-[(1-ethylpyrazol-4-yl)methyl]-4,6-difluoroindole-2,3-dione
CID 62126742
5-fluoro-1-heptylindole-2,3-dione
CID 43129613
1-butyl-4-chloro-7-fluoroindole-2,3-dione
CID 61358887

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,6-difluoroindole-2,3-dione?
The IUPAC name of 1-butyl-4,6-difluoroindole-2,3-dione (CID 61357345) is 1-butyl-4,6-difluoroindole-2,3-dione.
What is the SMILES notation for 1-butyl-4,6-difluoroindole-2,3-dione?
The canonical SMILES for 1-butyl-4,6-difluoroindole-2,3-dione is CCCCN1C(=O)C(=O)c2c(F)cc(F)cc21.
What is the InChIKey of 1-butyl-4,6-difluoroindole-2,3-dione?
The InChIKey is SPXNMHVIRSIOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-2-3-4-15-9-6-7(13)5-8(14)10(9)11(16)12(15)17/h5-6H,2-4H2,1H3.
What are the key properties of 1-butyl-4,6-difluoroindole-2,3-dione?
1-butyl-4,6-difluoroindole-2,3-dione has a molecular weight of 239.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,6-difluoroindole-2,3-dione is sourced from PubChem (CID 61357345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).