2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione

C15H8BrFINO2 — CID 79782001

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione
SMILESO=C1c2ccc(I)cc2C(=O)N1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C15H8BrFINO2/c16-9-3-8(4-10(17)5-9)7-19-14(20)12-2-1-11(18)6-13(12)15(19)21/h1-6H,7H2
InChIKeyXVJLPONEDHCNHT-UHFFFAOYSA-N
MW460.04 g/mol
LogP3.99
Rot. Bonds2

About 2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione

2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione (PubChem CID 79782001) has the molecular formula C15H8BrFINO2 and a molecular weight of 460.04 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione
PubChem CID79782001
Molecular FormulaC15H8BrFINO2
Molecular Weight460.04 g/mol
Exact Mass458.88
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione
SMILESO=C1c2ccc(I)cc2C(=O)N1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C15H8BrFINO2/c16-9-3-8(4-10(17)5-9)7-19-14(20)12-2-1-11(18)6-13(12)15(19)21/h1-6H,7H2
InChIKeyXVJLPONEDHCNHT-UHFFFAOYSA-N
XLogP3.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.04
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione (CID 79782001) is 2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione is O=C1c2ccc(I)cc2C(=O)N1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione?
The InChIKey is XVJLPONEDHCNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrFINO2/c16-9-3-8(4-10(17)5-9)7-19-14(20)12-2-1-11(18)6-13(12)15(19)21/h1-6H,7H2.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione?
2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione has a molecular weight of 460.04 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione is sourced from PubChem (CID 79782001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).