4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile

C18H11BrF7N3O — CID 126036409

About 4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile

4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 126036409) has the molecular formula C18H11BrF7N3O and a molecular weight of 498.20 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126036409
• Molecular Formula: C18H11BrF7N3O
• Molecular Weight: 498.20 g/mol
• Exact Mass: 497.00
• IUPAC Name: 4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccc(COc2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2Br)cc1
• InChI: InChI=1S/C18H11BrF7N3O/c19-14-7-13(9-28-29-18(25,26)16(20,21)17(22,23)24)5-6-15(14)30-10-12-3-1-11(8-27)2-4-12/h1-7,9,29H,10H2/b28-9-
• InChIKey: BCUWPVGTGSRPBQ-BMWVXGTQSA-N
• XLogP: 5.61
• TPSA: 57.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.20
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile (CID 126036409) is 4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2Br)cc1.

What is the InChIKey of 4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile?

The InChIKey is BCUWPVGTGSRPBQ-BMWVXGTQSA-N. The full InChI is InChI=1S/C18H11BrF7N3O/c19-14-7-13(9-28-29-18(25,26)16(20,21)17(22,23)24)5-6-15(14)30-10-12-3-1-11(8-27)2-4-12/h1-7,9,29H,10H2/b28-9-.

What are the key properties of 4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile?

4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 498.20 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126036409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).