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

C11H9F13N4 — CID 87698164

IUPAC[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine
SMILESNCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C11H9F13N4/c12-6(13,1-2-28-4-5(3-25)26-27-28)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4H,1-3,25H2
InChIKeyXLGFHKASVGOBFK-UHFFFAOYSA-N
MW444.20 g/mol
LogP3.87
Rot. Bonds8

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

[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine (PubChem CID 87698164) has the molecular formula C11H9F13N4 and a molecular weight of 444.20 g/mol. Its IUPAC name is [1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine
PubChem CID87698164
Molecular FormulaC11H9F13N4
Molecular Weight444.20 g/mol
Exact Mass444.06
IUPAC Name[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine
SMILESNCc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C11H9F13N4/c12-6(13,1-2-28-4-5(3-25)26-27-28)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4H,1-3,25H2
InChIKeyXLGFHKASVGOBFK-UHFFFAOYSA-N
XLogP3.87
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.20
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine (CID 87698164) is [1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine is NCc1cn(CCC(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-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine?
The InChIKey is XLGFHKASVGOBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F13N4/c12-6(13,1-2-28-4-5(3-25)26-27-28)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4H,1-3,25H2.
What are the key properties of [1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine?
[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine has a molecular weight of 444.20 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methanamine is sourced from PubChem (CID 87698164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).