2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide

C10H6F8N8O2 — CID 4138303

IUPAC2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide
SMILESO=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nn1cnnc1
InChIInChI=1S/C10H6F8N8O2/c11-7(12,5(27)23-25-1-19-20-2-25)9(15,16)10(17,18)8(13,14)6(28)24-26-3-21-22-4-26/h1-4H,(H,23,27)(H,24,28)
InChIKeyNMWBKWDXBBTGHJ-UHFFFAOYSA-N
MW422.20 g/mol
LogP0.25
Rot. Bonds7

About 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide

2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide (PubChem CID 4138303) has the molecular formula C10H6F8N8O2 and a molecular weight of 422.20 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide
PubChem CID4138303
Molecular FormulaC10H6F8N8O2
Molecular Weight422.20 g/mol
Exact Mass422.05
IUPAC Name2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide
SMILESO=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nn1cnnc1
InChIInChI=1S/C10H6F8N8O2/c11-7(12,5(27)23-25-1-19-20-2-25)9(15,16)10(17,18)8(13,14)6(28)24-26-3-21-22-4-26/h1-4H,(H,23,27)(H,24,28)
InChIKeyNMWBKWDXBBTGHJ-UHFFFAOYSA-N
XLogP0.25
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.20
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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,N'-bis(1,2,4-triazol-4-yl)hexanediamide?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide (CID 4138303) is 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide is O=C(Nn1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nn1cnnc1.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide?
The InChIKey is NMWBKWDXBBTGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F8N8O2/c11-7(12,5(27)23-25-1-19-20-2-25)9(15,16)10(17,18)8(13,14)6(28)24-26-3-21-22-4-26/h1-4H,(H,23,27)(H,24,28).
What are the key properties of 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide?
2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide has a molecular weight of 422.20 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1,2,4-triazol-4-yl)hexanediamide is sourced from PubChem (CID 4138303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).