5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione

C13H12Br2FNO2 — CID 64995372

IUPAC5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione
SMILESCC(C)(CBr)CN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C13H12Br2FNO2/c1-13(2,5-14)6-17-10-4-9(16)8(15)3-7(10)11(18)12(17)19/h3-4H,5-6H2,1-2H3
InChIKeyYUQMLBWBYBCBIX-UHFFFAOYSA-N
MW393.05 g/mol
LogP3.54
Rot. Bonds3

About 5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione

5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione (PubChem CID 64995372) has the molecular formula C13H12Br2FNO2 and a molecular weight of 393.05 g/mol. Its IUPAC name is 5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione
PubChem CID64995372
Molecular FormulaC13H12Br2FNO2
Molecular Weight393.05 g/mol
Exact Mass390.92
IUPAC Name5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione
SMILESCC(C)(CBr)CN1C(=O)C(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C13H12Br2FNO2/c1-13(2,5-14)6-17-10-4-9(16)8(15)3-7(10)11(18)12(17)19/h3-4H,5-6H2,1-2H3
InChIKeyYUQMLBWBYBCBIX-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.05
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione?
The IUPAC name of 5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione (CID 64995372) is 5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione?
The canonical SMILES for 5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione is CC(C)(CBr)CN1C(=O)C(=O)c2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione?
The InChIKey is YUQMLBWBYBCBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2FNO2/c1-13(2,5-14)6-17-10-4-9(16)8(15)3-7(10)11(18)12(17)19/h3-4H,5-6H2,1-2H3.
What are the key properties of 5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione?
5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione has a molecular weight of 393.05 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-bromo-2,2-dimethylpropyl)-6-fluoroindole-2,3-dione is sourced from PubChem (CID 64995372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).