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

C11H4F16N4O — CID 4646714

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide
SMILESO=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
InChIInChI=1S/C11H4F16N4O/c12-3(13)5(14,15)7(18,19)9(22,23)11(26,27)10(24,25)8(20,21)6(16,17)4(32)30-31-1-28-29-2-31/h1-3H,(H,30,32)
InChIKeyADISUWWRROHKNF-UHFFFAOYSA-N
MW512.15 g/mol
LogP4.06
Rot. Bonds9

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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide (PubChem CID 4646714) has the molecular formula C11H4F16N4O and a molecular weight of 512.15 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide
PubChem CID4646714
Molecular FormulaC11H4F16N4O
Molecular Weight512.15 g/mol
Exact Mass512.01
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide
SMILESO=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
InChIInChI=1S/C11H4F16N4O/c12-3(13)5(14,15)7(18,19)9(22,23)11(26,27)10(24,25)8(20,21)6(16,17)4(32)30-31-1-28-29-2-31/h1-3H,(H,30,32)
InChIKeyADISUWWRROHKNF-UHFFFAOYSA-N
XLogP4.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.15
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-hexadecafluoro-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-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide (CID 4646714) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-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-hexadecafluoro-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-hexadecafluoro-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.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide?
The InChIKey is ADISUWWRROHKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F16N4O/c12-3(13)5(14,15)7(18,19)9(22,23)11(26,27)10(24,25)8(20,21)6(16,17)4(32)30-31-1-28-29-2-31/h1-3H,(H,30,32).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide has a molecular weight of 512.15 g/mol, XLogP of 4.06, 9 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-hexadecafluoro-N-(1,2,4-triazol-4-yl)nonanamide is sourced from PubChem (CID 4646714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).