1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole

C17H24F9N3O — CID 132582708

IUPAC1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole
SMILESCCCCCCCCOCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C17H24F9N3O/c1-2-3-4-5-6-7-10-30-12-13-11-29(28-27-13)9-8-14(18,19)15(20,21)16(22,23)17(24,25)26/h11H,2-10,12H2,1H3
InChIKeyHIPCDFRTFFBMDQ-UHFFFAOYSA-N
MW457.38 g/mol
LogP6.01
Rot. Bonds14

About 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole

1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole (PubChem CID 132582708) has the molecular formula C17H24F9N3O and a molecular weight of 457.38 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole
PubChem CID132582708
Molecular FormulaC17H24F9N3O
Molecular Weight457.38 g/mol
Exact Mass457.18
IUPAC Name1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole
SMILESCCCCCCCCOCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C17H24F9N3O/c1-2-3-4-5-6-7-10-30-12-13-11-29(28-27-13)9-8-14(18,19)15(20,21)16(22,23)17(24,25)26/h11H,2-10,12H2,1H3
InChIKeyHIPCDFRTFFBMDQ-UHFFFAOYSA-N
XLogP6.01
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Pivalic acid 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyloxymethyl)-1H-1,2,3-triazole-1-ylmethyl ester
CID 102205359
1-[4,4-Difluoro-6-[4-(2-methoxyethoxymethyl)triazol-1-yl]octan-2-yl]-4-(2-methoxyethoxymethyl)triazole
CID 170245884
4-(3-Fluoropropoxymethyl)-1-propan-2-yltriazole
CID 171649243
1-Ethyl-4-(3-fluoropropoxymethyl)triazole
CID 171649259
(1-Dodecyl-1h-1,2,3-triazol-4-yl)methyl acetate
CID 162624390
(1-Tetradecyl-1h-1,2,3-triazol-4-yl)methyl acetate
CID 162624441
(1-Hexadecyl-1h-1,2,3-triazol-4-yl)methyl acetate
CID 162624495
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
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-(3,3,4,4,5,5,6,6,7,7,8,8,8-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

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole (CID 132582708) is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole is CCCCCCCCOCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole?
The InChIKey is HIPCDFRTFFBMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F9N3O/c1-2-3-4-5-6-7-10-30-12-13-11-29(28-27-13)9-8-14(18,19)15(20,21)16(22,23)17(24,25)26/h11H,2-10,12H2,1H3.
What are the key properties of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole?
1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole has a molecular weight of 457.38 g/mol, XLogP of 6.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(octoxymethyl)triazole is sourced from PubChem (CID 132582708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).