1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde

C11H6F13N3O — CID 139222404

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C11H6F13N3O/c12-6(13,1-2-27-3-5(4-28)25-26-27)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3-4H,1-2H2
InChIKeyCVGIEQFUTJVSNF-UHFFFAOYSA-N
MW443.16 g/mol
LogP4.22
Rot. Bonds8

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde

1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde (PubChem CID 139222404) has the molecular formula C11H6F13N3O and a molecular weight of 443.16 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde
PubChem CID139222404
Molecular FormulaC11H6F13N3O
Molecular Weight443.16 g/mol
Exact Mass443.03
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C11H6F13N3O/c12-6(13,1-2-27-3-5(4-28)25-26-27)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3-4H,1-2H2
InChIKeyCVGIEQFUTJVSNF-UHFFFAOYSA-N
XLogP4.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.16
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde (CID 139222404) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde is O=Cc1cn(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)triazole-4-carbaldehyde?
The InChIKey is CVGIEQFUTJVSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F13N3O/c12-6(13,1-2-27-3-5(4-28)25-26-27)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3-4H,1-2H2.
What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde?
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde has a molecular weight of 443.16 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole-4-carbaldehyde is sourced from PubChem (CID 139222404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).