1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole

C21H24F17N3O — CID 132582704

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole
SMILESCCCCCCCCOCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C21H24F17N3O/c1-2-3-4-5-6-7-10-42-12-13-11-41(40-39-13)9-8-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h11H,2-10,12H2,1H3
InChIKeyYCXYCFVYFCYSOX-UHFFFAOYSA-N
MW657.41 g/mol
LogP8.55
Rot. Bonds18

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole

1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole (PubChem CID 132582704) has the molecular formula C21H24F17N3O and a molecular weight of 657.41 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole
PubChem CID132582704
Molecular FormulaC21H24F17N3O
Molecular Weight657.41 g/mol
Exact Mass657.16
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole
SMILESCCCCCCCCOCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C21H24F17N3O/c1-2-3-4-5-6-7-10-42-12-13-11-41(40-39-13)9-8-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h11H,2-10,12H2,1H3
InChIKeyYCXYCFVYFCYSOX-UHFFFAOYSA-N
XLogP8.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.41
LogP ≤ 58.55
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole (CID 132582704) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole is CCCCCCCCOCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole?
The InChIKey is YCXYCFVYFCYSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F17N3O/c1-2-3-4-5-6-7-10-42-12-13-11-41(40-39-13)9-8-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h11H,2-10,12H2,1H3.
What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole?
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole has a molecular weight of 657.41 g/mol, XLogP of 8.55, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-4-(octoxymethyl)triazole is sourced from PubChem (CID 132582704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).