1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole

C22H27F13N6O — CID 132582696

IUPAC1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole
SMILESCCCCCCCCn1cc(COCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1
InChIInChI=1S/C22H27F13N6O/c1-2-3-4-5-6-7-9-40-11-15(36-38-40)13-42-14-16-12-41(39-37-16)10-8-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h11-12H,2-10,13-14H2,1H3
InChIKeyQQLUGSBZZOQCIV-UHFFFAOYSA-N
MW638.47 g/mol
LogP7.08
Rot. Bonds18

About 1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole

1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole (PubChem CID 132582696) has the molecular formula C22H27F13N6O and a molecular weight of 638.47 g/mol. Its IUPAC name is 1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole.

Molecular Properties

Compound Name1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole
PubChem CID132582696
Molecular FormulaC22H27F13N6O
Molecular Weight638.47 g/mol
Exact Mass638.20
IUPAC Name1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole
SMILESCCCCCCCCn1cc(COCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1
InChIInChI=1S/C22H27F13N6O/c1-2-3-4-5-6-7-9-40-11-15(36-38-40)13-42-14-16-12-41(39-37-16)10-8-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h11-12H,2-10,13-14H2,1H3
InChIKeyQQLUGSBZZOQCIV-UHFFFAOYSA-N
XLogP7.08
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.47
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4,5-dihydrooxazol-2-yl)-1-hexyl-1H-1,2,3-triazole
CID 44445272
4-(4,5-dihydrooxazol-2-yl)-1-heptyl-1H-1,2,3-triazole
CID 44445273
1-[4,4-Difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole
CID 170245884
1-Octyl-4-[[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)triazol-4-yl]methoxymethyl]triazole
CID 132582697
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-4-[(1-octyltriazol-4-yl)methoxymethyl]triazole
CID 132582698
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)triazol-4-yl]methoxymethyl]triazole
CID 132582699
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethyl]-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole
CID 132582700
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole
CID 132582701
1-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)-4-[(1-octyltriazol-4-yl)methoxymethyl]triazole
CID 132582702
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)-4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]triazole
CID 132582703
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-4-(octoxymethyl)triazole
CID 132582704
1-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)-4-(octoxymethyl)triazole
CID 132582708

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole?
The IUPAC name of 1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole (CID 132582696) is 1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole.
What is the SMILES notation for 1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole?
The canonical SMILES for 1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole is CCCCCCCCn1cc(COCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1.
What is the InChIKey of 1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole?
The InChIKey is QQLUGSBZZOQCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F13N6O/c1-2-3-4-5-6-7-9-40-11-15(36-38-40)13-42-14-16-12-41(39-37-16)10-8-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h11-12H,2-10,13-14H2,1H3.
What are the key properties of 1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole?
1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole has a molecular weight of 638.47 g/mol, XLogP of 7.08, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methoxymethyl]triazole is sourced from PubChem (CID 132582696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).