4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile

C18H10Cl2F7N3O — CID 126052946

About 4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile

4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 126052946) has the molecular formula C18H10Cl2F7N3O and a molecular weight of 488.19 g/mol. Its IUPAC name is 4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126052946
• Molecular Formula: C18H10Cl2F7N3O
• Molecular Weight: 488.19 g/mol
• Exact Mass: 487.01
• IUPAC Name: 4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccc(COc2c(Cl)cc(Cl)cc2/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C18H10Cl2F7N3O/c19-13-5-12(8-29-30-18(26,27)16(21,22)17(23,24)25)15(14(20)6-13)31-9-11-3-1-10(7-28)2-4-11/h1-6,8,30H,9H2/b29-8-
• InChIKey: RKXHJAQLKYOOAQ-HYYKAVFWSA-N
• XLogP: 6.16
• TPSA: 57.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.19
LogP ≤ 5	6.16
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-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile (CID 126052946) is 4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2c(Cl)cc(Cl)cc2/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile?

The InChIKey is RKXHJAQLKYOOAQ-HYYKAVFWSA-N. The full InChI is InChI=1S/C18H10Cl2F7N3O/c19-13-5-12(8-29-30-18(26,27)16(21,22)17(23,24)25)15(14(20)6-13)31-9-11-3-1-10(7-28)2-4-11/h1-6,8,30H,9H2/b29-8-.

What are the key properties of 4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile?

4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 488.19 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126052946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).