4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide

C24H23F22N3O3 — CID 87214974

About 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide

4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide (PubChem CID 87214974) has the molecular formula C24H23F22N3O3 and a molecular weight of 819.42 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide.

Molecular Properties

• Compound Name: 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide
• PubChem CID: 87214974
• Molecular Formula: C24H23F22N3O3
• Molecular Weight: 819.42 g/mol
• Exact Mass: 819.14
• IUPAC Name: 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide
• SMILES: C=C(C)C(=O)N(CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C24H23F22N3O3/c1-11(2)14(52)49(9-7-47-12(50)3-5-15(25,26)17(29,30)19(33,34)21(37,38)23(41,42)43)10-8-48-13(51)4-6-16(27,28)18(31,32)20(35,36)22(39,40)24(44,45)46/h1,3-10H2,2H3,(H,47,50)(H,48,51)
• InChIKey: XLZXNONSDNZHJC-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.42
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide?

The IUPAC name of 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide (CID 87214974) is 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide.

What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide?

The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide is C=C(C)C(=O)N(CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide?

The InChIKey is XLZXNONSDNZHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F22N3O3/c1-11(2)14(52)49(9-7-47-12(50)3-5-15(25,26)17(29,30)19(33,34)21(37,38)23(41,42)43)10-8-48-13(51)4-6-16(27,28)18(31,32)20(35,36)22(39,40)24(44,45)46/h1,3-10H2,2H3,(H,47,50)(H,48,51).

What are the key properties of 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide?

4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide has a molecular weight of 819.42 g/mol, XLogP of 7.39, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoylamino)ethyl]amino]ethyl]octanamide is sourced from PubChem (CID 87214974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).