1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole

C22H16F8N6 — CID 118906956

IUPAC1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole
SMILESFC(F)(Cn1cc(-c2ccccc2)nn1)C(F)(F)C(F)(F)C(F)(F)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C22H16F8N6/c23-19(24,13-35-11-17(31-33-35)15-7-3-1-4-8-15)21(27,28)22(29,30)20(25,26)14-36-12-18(32-34-36)16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyHSGXVRPLLZUKNX-UHFFFAOYSA-N
MW516.40 g/mol
LogP5.45
Rot. Bonds9

About 1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole

1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole (PubChem CID 118906956) has the molecular formula C22H16F8N6 and a molecular weight of 516.40 g/mol. Its IUPAC name is 1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole.

Molecular Properties

Compound Name1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole
PubChem CID118906956
Molecular FormulaC22H16F8N6
Molecular Weight516.40 g/mol
Exact Mass516.13
IUPAC Name1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole
SMILESFC(F)(Cn1cc(-c2ccccc2)nn1)C(F)(F)C(F)(F)C(F)(F)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C22H16F8N6/c23-19(24,13-35-11-17(31-33-35)15-7-3-1-4-8-15)21(27,28)22(29,30)20(25,26)14-36-12-18(32-34-36)16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyHSGXVRPLLZUKNX-UHFFFAOYSA-N
XLogP5.45
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole?
The IUPAC name of 1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole (CID 118906956) is 1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole.
What is the SMILES notation for 1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole?
The canonical SMILES for 1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole is FC(F)(Cn1cc(-c2ccccc2)nn1)C(F)(F)C(F)(F)C(F)(F)Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of 1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole?
The InChIKey is HSGXVRPLLZUKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F8N6/c23-19(24,13-35-11-17(31-33-35)15-7-3-1-4-8-15)21(27,28)22(29,30)20(25,26)14-36-12-18(32-34-36)16-9-5-2-6-10-16/h1-12H,13-14H2.
What are the key properties of 1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole?
1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole has a molecular weight of 516.40 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole is sourced from PubChem (CID 118906956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).