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

C13H6F17N3O — CID 71560908

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(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/C13H6F17N3O/c14-6(15,1-2-33-3-5(4-34)31-32-33)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3-4H,1-2H2
InChIKeyVKQPFEWUIAWMEB-UHFFFAOYSA-N
MW543.18 g/mol
LogP5.49
Rot. Bonds10

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

1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazole-4-carbaldehyde (PubChem CID 71560908) has the molecular formula C13H6F17N3O and a molecular weight of 543.18 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)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazole-4-carbaldehyde
PubChem CID71560908
Molecular FormulaC13H6F17N3O
Molecular Weight543.18 g/mol
Exact Mass543.02
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(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/C13H6F17N3O/c14-6(15,1-2-33-3-5(4-34)31-32-33)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3-4H,1-2H2
InChIKeyVKQPFEWUIAWMEB-UHFFFAOYSA-N
XLogP5.49
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.18
LogP ≤ 55.49
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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Related Compounds

1-Methyl-1H-1,2,3-triazole-4-carboxaldehyde
CID 14313438
1-ethyl-1H-1,2,3-triazole-4-carbaldehyde
CID 14872466
1-propyl-1H-1,2,3-triazole-4-carbaldehyde
CID 66213586
1-(2,2,2-Trifluoroethyl)-1H-1,2,3-triazole-4-carbaldehyde
CID 66213782
1-cyclohexyl-1H-1,2,3-triazole-4-carbaldehyde
CID 66216568
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)triazole-4-carbaldehyde
CID 139222404
1-Octyltriazole-4-carbaldehyde
CID 66215570
1-(2-Fluoroethyl)triazole-4-carbaldehyde
CID 80698063
1-[(2S)-2-fluoro-3-iodopropyl]triazole-4-carbaldehyde
CID 170101879
1-Decyltriazole-4-carbaldehyde
CID 66215576
2,2,2-Trifluoro-1-(1-octyltriazol-4-yl)ethanone
CID 62580712
1-(1-Decyltriazol-4-yl)-2,2,2-trifluoroethanone
CID 62580718

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)triazole-4-carbaldehyde?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazole-4-carbaldehyde (CID 71560908) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazole-4-carbaldehyde.
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)triazole-4-carbaldehyde?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazole-4-carbaldehyde is O=Cc1cn(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)triazole-4-carbaldehyde?
The InChIKey is VKQPFEWUIAWMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F17N3O/c14-6(15,1-2-33-3-5(4-34)31-32-33)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h3-4H,1-2H2.
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)triazole-4-carbaldehyde?
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)triazole-4-carbaldehyde has a molecular weight of 543.18 g/mol, XLogP of 5.49, 10 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)triazole-4-carbaldehyde is sourced from PubChem (CID 71560908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).