2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide

C11H3F17N4O — CID 2748498

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide (PubChem CID 2748498) has the molecular formula C11H3F17N4O and a molecular weight of 530.14 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide
• PubChem CID: 2748498
• Molecular Formula: C11H3F17N4O
• Molecular Weight: 530.14 g/mol
• Exact Mass: 530.00
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide
• SMILES: O=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C11H3F17N4O/c12-4(13,3(33)31-32-1-29-30-2-32)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H,(H,31,33)
• InChIKey: WDNPVTGTOXYABY-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.14
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide (CID 2748498) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide is O=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide?

The InChIKey is WDNPVTGTOXYABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F17N4O/c12-4(13,3(33)31-32-1-29-30-2-32)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H,(H,31,33).

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide?

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide has a molecular weight of 530.14 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide is sourced from PubChem (CID 2748498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).