2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile

C22H14F7N3O — CID 126048508

About 2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile

2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile (PubChem CID 126048508) has the molecular formula C22H14F7N3O and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile
• PubChem CID: 126048508
• Molecular Formula: C22H14F7N3O
• Molecular Weight: 469.36 g/mol
• Exact Mass: 469.10
• IUPAC Name: 2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1ccc2ccccc2c1/C=N\NC(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C22H14F7N3O/c23-20(24,21(25,26)27)22(28,29)32-31-12-18-17-8-4-3-5-14(17)9-10-19(18)33-13-16-7-2-1-6-15(16)11-30/h1-10,12,32H,13H2/b31-12-
• InChIKey: XKOSNNKDAOXYKV-HCNMGLPWSA-N
• XLogP: 6.00
• TPSA: 57.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.36
LogP ≤ 5	6.00
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 2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile?

The IUPAC name of 2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile (CID 126048508) is 2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile.

What is the SMILES notation for 2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile?

The canonical SMILES for 2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile is N#Cc1ccccc1COc1ccc2ccccc2c1/C=N\NC(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile?

The InChIKey is XKOSNNKDAOXYKV-HCNMGLPWSA-N. The full InChI is InChI=1S/C22H14F7N3O/c23-20(24,21(25,26)27)22(28,29)32-31-12-18-17-8-4-3-5-14(17)9-10-19(18)33-13-16-7-2-1-6-15(16)11-30/h1-10,12,32H,13H2/b31-12-.

What are the key properties of 2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile?

2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile has a molecular weight of 469.36 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]naphthalen-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 126048508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).