5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione

C15H10BrFN2O2 — CID 81431162

IUPAC5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(NCc3ccc(Br)c(F)c3)ccc21
InChIInChI=1S/C15H10BrFN2O2/c16-12-4-1-8(5-13(12)17)7-18-9-2-3-10-11(6-9)15(21)19-14(10)20/h1-6,18H,7H2,(H,19,20,21)
InChIKeyVHCQHFPZEVNVJL-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.08
Rot. Bonds3

About 5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione

5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione (PubChem CID 81431162) has the molecular formula C15H10BrFN2O2 and a molecular weight of 349.16 g/mol. Its IUPAC name is 5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione
PubChem CID81431162
Molecular FormulaC15H10BrFN2O2
Molecular Weight349.16 g/mol
Exact Mass347.99
IUPAC Name5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(NCc3ccc(Br)c(F)c3)ccc21
InChIInChI=1S/C15H10BrFN2O2/c16-12-4-1-8(5-13(12)17)7-18-9-2-3-10-11(6-9)15(21)19-14(10)20/h1-6,18H,7H2,(H,19,20,21)
InChIKeyVHCQHFPZEVNVJL-UHFFFAOYSA-N
XLogP3.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione?
The IUPAC name of 5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione (CID 81431162) is 5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione.
What is the SMILES notation for 5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione?
The canonical SMILES for 5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione is O=C1NC(=O)c2cc(NCc3ccc(Br)c(F)c3)ccc21.
What is the InChIKey of 5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione?
The InChIKey is VHCQHFPZEVNVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2O2/c16-12-4-1-8(5-13(12)17)7-18-9-2-3-10-11(6-9)15(21)19-14(10)20/h1-6,18H,7H2,(H,19,20,21).
What are the key properties of 5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione?
5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione has a molecular weight of 349.16 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione is sourced from PubChem (CID 81431162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).