[(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate

C18H15F9N2O3 — CID 71310721

About [(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate

[(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate (PubChem CID 71310721) has the molecular formula C18H15F9N2O3 and a molecular weight of 478.31 g/mol. Its IUPAC name is [(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate.

Molecular Properties

• Compound Name: [(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate
• PubChem CID: 71310721
• Molecular Formula: C18H15F9N2O3
• Molecular Weight: 478.31 g/mol
• Exact Mass: 478.09
• IUPAC Name: [(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate
• SMILES: CC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)O/N=C(\C#N)c1ccccc1
• InChI: InChI=1S/C18H15F9N2O3/c1-14(2,8-9-15(19,20)16(21,22)17(23,24)18(25,26)27)31-13(30)32-29-12(10-28)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3/b29-12+
• InChIKey: UVLBAEYPKCVCLV-XKJRVUDJSA-N
• XLogP: 6.09
• TPSA: 71.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.31
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate?

The IUPAC name of [(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate (CID 71310721) is [(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate.

What is the SMILES notation for [(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate?

The canonical SMILES for [(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate is CC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)O/N=C(\C#N)c1ccccc1.

What is the InChIKey of [(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate?

The InChIKey is UVLBAEYPKCVCLV-XKJRVUDJSA-N. The full InChI is InChI=1S/C18H15F9N2O3/c1-14(2,8-9-15(19,20)16(21,22)17(23,24)18(25,26)27)31-13(30)32-29-12(10-28)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3/b29-12+.

What are the key properties of [(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate?

[(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate has a molecular weight of 478.31 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate is sourced from PubChem (CID 71310721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).