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

C11H3F17N4O — CID 3623130

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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1H-1,2,4-triazol-5-yl)nonanamide (PubChem CID 3623130) 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-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-yl)nonanamide
• PubChem CID: 3623130
• 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-(1H-1,2,4-triazol-5-yl)nonanamide
• SMILES: O=C(Nc1ncn[nH]1)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(13,2(33)31-3-29-1-30-32-3)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1H,(H2,29,30,31,32,33)
• InChIKey: QQOCLXLVQGVQOO-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.14
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-yl)nonanamide (CID 3623130) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-yl)nonanamide is O=C(Nc1ncn[nH]1)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-(1H-1,2,4-triazol-5-yl)nonanamide?

The InChIKey is QQOCLXLVQGVQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F17N4O/c12-4(13,2(33)31-3-29-1-30-32-3)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1H,(H2,29,30,31,32,33).

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-(1H-1,2,4-triazol-5-yl)nonanamide?

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(1H-1,2,4-triazol-5-yl)nonanamide has a molecular weight of 530.14 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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-(1H-1,2,4-triazol-5-yl)nonanamide is sourced from PubChem (CID 3623130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).