4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate

C20H12F26N2O4 — CID 11983698

About 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate (PubChem CID 11983698) has the molecular formula C20H12F26N2O4 and a molecular weight of 838.27 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate.

Molecular Properties

• Compound Name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate
• PubChem CID: 11983698
• Molecular Formula: C20H12F26N2O4
• Molecular Weight: 838.27 g/mol
• Exact Mass: 838.04
• IUPAC Name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate
• SMILES: O=C(/N=N/C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C20H12F26N2O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-1-5-51-7(49)47-48-8(50)52-6-2-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-6H2/b48-47+
• InChIKey: DYPPJKHPJMGHKW-QJGAVIKSSA-N
• XLogP: 10.75
• TPSA: 77.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.27
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate?

The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate (CID 11983698) is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate.

What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate?

The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate is O=C(/N=N/C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate?

The InChIKey is DYPPJKHPJMGHKW-QJGAVIKSSA-N. The full InChI is InChI=1S/C20H12F26N2O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-1-5-51-7(49)47-48-8(50)52-6-2-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-6H2/b48-47+.

What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate?

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate has a molecular weight of 838.27 g/mol, XLogP of 10.75, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate is sourced from PubChem (CID 11983698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).