1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione

C15H16BrF2NO2 — CID 64998675

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione
SMILESCCC(CC)(CBr)CN1C(=O)C(=O)c2cc(F)cc(F)c21
InChIInChI=1S/C15H16BrF2NO2/c1-3-15(4-2,7-16)8-19-12-10(13(20)14(19)21)5-9(17)6-11(12)18/h5-6H,3-4,7-8H2,1-2H3
InChIKeyJHBCEARSXAGONI-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.70
Rot. Bonds5

About 1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione

1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione (PubChem CID 64998675) has the molecular formula C15H16BrF2NO2 and a molecular weight of 360.20 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione
PubChem CID64998675
Molecular FormulaC15H16BrF2NO2
Molecular Weight360.20 g/mol
Exact Mass359.03
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione
SMILESCCC(CC)(CBr)CN1C(=O)C(=O)c2cc(F)cc(F)c21
InChIInChI=1S/C15H16BrF2NO2/c1-3-15(4-2,7-16)8-19-12-10(13(20)14(19)21)5-9(17)6-11(12)18/h5-6H,3-4,7-8H2,1-2H3
InChIKeyJHBCEARSXAGONI-UHFFFAOYSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.70
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)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione (CID 64998675) is 1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione is CCC(CC)(CBr)CN1C(=O)C(=O)c2cc(F)cc(F)c21.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione?
The InChIKey is JHBCEARSXAGONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2NO2/c1-3-15(4-2,7-16)8-19-12-10(13(20)14(19)21)5-9(17)6-11(12)18/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione?
1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione has a molecular weight of 360.20 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-5,7-difluoroindole-2,3-dione is sourced from PubChem (CID 64998675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).