2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide

C7H4F8N4O — CID 4686945

IUPAC2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide
SMILESO=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H4F8N4O/c8-3(9)5(10,11)7(14,15)6(12,13)4(20)18-19-1-16-17-2-19/h1-3H,(H,18,20)
InChIKeyKOIPNQSVMLPCCE-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.52
Rot. Bonds5

About 2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide

2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide (PubChem CID 4686945) has the molecular formula C7H4F8N4O and a molecular weight of 312.12 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide
PubChem CID4686945
Molecular FormulaC7H4F8N4O
Molecular Weight312.12 g/mol
Exact Mass312.03
IUPAC Name2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide
SMILESO=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H4F8N4O/c8-3(9)5(10,11)7(14,15)6(12,13)4(20)18-19-1-16-17-2-19/h1-3H,(H,18,20)
InChIKeyKOIPNQSVMLPCCE-UHFFFAOYSA-N
XLogP1.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.52
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-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide (CID 4686945) is 2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide is O=C(Nn1cnnc1)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-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide?
The InChIKey is KOIPNQSVMLPCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F8N4O/c8-3(9)5(10,11)7(14,15)6(12,13)4(20)18-19-1-16-17-2-19/h1-3H,(H,18,20).
What are the key properties of 2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide?
2,2,3,3,4,4,5,5-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide has a molecular weight of 312.12 g/mol, XLogP of 1.52, 5 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-octafluoro-N-(1,2,4-triazol-4-yl)pentanamide is sourced from PubChem (CID 4686945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).