2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid

C12H7BrF7IN2O3 — CID 126051909

About 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid

2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid (PubChem CID 126051909) has the molecular formula C12H7BrF7IN2O3 and a molecular weight of 566.99 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid
• PubChem CID: 126051909
• Molecular Formula: C12H7BrF7IN2O3
• Molecular Weight: 566.99 g/mol
• Exact Mass: 565.86
• IUPAC Name: 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid
• SMILES: O=C(O)COc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1I
• InChI: InChI=1S/C12H7BrF7IN2O3/c13-6-1-5(2-7(21)9(6)26-4-8(24)25)3-22-23-12(19,20)10(14,15)11(16,17)18/h1-3,23H,4H2,(H,24,25)/b22-3+
• InChIKey: PRSBMSHMVONOLT-HEQWTUPCSA-N
• XLogP: 4.23
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.99
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid (CID 126051909) is 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid.

What is the SMILES notation for 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid is O=C(O)COc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1I.

What is the InChIKey of 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid?

The InChIKey is PRSBMSHMVONOLT-HEQWTUPCSA-N. The full InChI is InChI=1S/C12H7BrF7IN2O3/c13-6-1-5(2-7(21)9(6)26-4-8(24)25)3-22-23-12(19,20)10(14,15)11(16,17)18/h1-3,23H,4H2,(H,24,25)/b22-3+.

What are the key properties of 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid?

2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid has a molecular weight of 566.99 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid is sourced from PubChem (CID 126051909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).