1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione

C15H16BrF2NO2 — CID 83206433

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione
SMILESCC(C)(C)C(CBr)CN1C(=O)C(=O)c2c(F)ccc(F)c21
InChIInChI=1S/C15H16BrF2NO2/c1-15(2,3)8(6-16)7-19-12-10(18)5-4-9(17)11(12)13(20)14(19)21/h4-5,8H,6-7H2,1-3H3
InChIKeyACNBEMDSRQWZEL-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.55
Rot. Bonds3

About 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione

1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione (PubChem CID 83206433) has the molecular formula C15H16BrF2NO2 and a molecular weight of 360.20 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione
PubChem CID83206433
Molecular FormulaC15H16BrF2NO2
Molecular Weight360.20 g/mol
Exact Mass359.03
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione
SMILESCC(C)(C)C(CBr)CN1C(=O)C(=O)c2c(F)ccc(F)c21
InChIInChI=1S/C15H16BrF2NO2/c1-15(2,3)8(6-16)7-19-12-10(18)5-4-9(17)11(12)13(20)14(19)21/h4-5,8H,6-7H2,1-3H3
InChIKeyACNBEMDSRQWZEL-UHFFFAOYSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.55
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 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione (CID 83206433) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione is CC(C)(C)C(CBr)CN1C(=O)C(=O)c2c(F)ccc(F)c21.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione?
The InChIKey is ACNBEMDSRQWZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2NO2/c1-15(2,3)8(6-16)7-19-12-10(18)5-4-9(17)11(12)13(20)14(19)21/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione?
1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione has a molecular weight of 360.20 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4,7-difluoroindole-2,3-dione is sourced from PubChem (CID 83206433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).