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

C10H6F8N8O2 — CID 2268768

IUPAC2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1H-1,2,4-triazol-5-yl)hexanediamide
SMILESO=C(Nc1ncn[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C10H6F8N8O2/c11-7(12,3(27)23-5-19-1-21-25-5)9(15,16)10(17,18)8(13,14)4(28)24-6-20-2-22-26-6/h1-2H,(H2,19,21,23,25,27)(H2,20,22,24,26,28)
InChIKeyIDSPGMBKDHODQG-UHFFFAOYSA-N
MW422.20 g/mol
LogP1.04
Rot. Bonds7

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

2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1H-1,2,4-triazol-5-yl)hexanediamide (PubChem CID 2268768) 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(1H-1,2,4-triazol-5-yl)hexanediamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1H-1,2,4-triazol-5-yl)hexanediamide
PubChem CID2268768
Molecular FormulaC10H6F8N8O2
Molecular Weight422.20 g/mol
Exact Mass422.05
IUPAC Name2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1H-1,2,4-triazol-5-yl)hexanediamide
SMILESO=C(Nc1ncn[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C10H6F8N8O2/c11-7(12,3(27)23-5-19-1-21-25-5)9(15,16)10(17,18)8(13,14)4(28)24-6-20-2-22-26-6/h1-2H,(H2,19,21,23,25,27)(H2,20,22,24,26,28)
InChIKeyIDSPGMBKDHODQG-UHFFFAOYSA-N
XLogP1.04
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.20
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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(1H-1,2,4-triazol-5-yl)hexanediamide?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1H-1,2,4-triazol-5-yl)hexanediamide (CID 2268768) is 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1H-1,2,4-triazol-5-yl)hexanediamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1H-1,2,4-triazol-5-yl)hexanediamide?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1H-1,2,4-triazol-5-yl)hexanediamide is O=C(Nc1ncn[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ncn[nH]1.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1H-1,2,4-triazol-5-yl)hexanediamide?
The InChIKey is IDSPGMBKDHODQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F8N8O2/c11-7(12,3(27)23-5-19-1-21-25-5)9(15,16)10(17,18)8(13,14)4(28)24-6-20-2-22-26-6/h1-2H,(H2,19,21,23,25,27)(H2,20,22,24,26,28).
What are the key properties of 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1H-1,2,4-triazol-5-yl)hexanediamide?
2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1H-1,2,4-triazol-5-yl)hexanediamide has a molecular weight of 422.20 g/mol, XLogP of 1.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(1H-1,2,4-triazol-5-yl)hexanediamide is sourced from PubChem (CID 2268768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).