2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide

C16H5F18N3O4 — CID 4092045

About 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide

2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide (PubChem CID 4092045) has the molecular formula C16H5F18N3O4 and a molecular weight of 645.20 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide
• PubChem CID: 4092045
• Molecular Formula: C16H5F18N3O4
• Molecular Weight: 645.20 g/mol
• Exact Mass: 645.00
• IUPAC Name: 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide
• SMILES: O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H5F18N3O4/c17-9(18,11(21,22)13(25,26)15(29,30)31)7(38)35-4-1-2-6(37(40)41)5(3-4)36-8(39)10(19,20)12(23,24)14(27,28)16(32,33)34/h1-3H,(H,35,38)(H,36,39)
• InChIKey: QSBZZVQHJGTIEX-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.20
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', '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 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide?

The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide (CID 4092045) is 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide.

What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide?

The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide is O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide?

The InChIKey is QSBZZVQHJGTIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F18N3O4/c17-9(18,11(21,22)13(25,26)15(29,30)31)7(38)35-4-1-2-6(37(40)41)5(3-4)36-8(39)10(19,20)12(23,24)14(27,28)16(32,33)34/h1-3H,(H,35,38)(H,36,39).

What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide?

2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide has a molecular weight of 645.20 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,5-nonafluoro-N-[4-nitro-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide is sourced from PubChem (CID 4092045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).