3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium

C9H9F13NO+ — CID 171752157

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium
SMILES[NH3+]CCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F13NO/c10-4(11,6(14,15)8(18,19)20)5(12,13)7(16,17)9(21,22)24-3-1-2-23/h1-3,23H2/p+1
InChIKeyVIDBRVBXHUYELW-UHFFFAOYSA-O
MW394.15 g/mol
LogP3.33
Rot. Bonds8

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium

3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium (PubChem CID 171752157) has the molecular formula C9H9F13NO+ and a molecular weight of 394.15 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium
PubChem CID171752157
Molecular FormulaC9H9F13NO+
Molecular Weight394.15 g/mol
Exact Mass394.05
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium
SMILES[NH3+]CCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F13NO/c10-4(11,6(14,15)8(18,19)20)5(12,13)7(16,17)9(21,22)24-3-1-2-23/h1-3,23H2/p+1
InChIKeyVIDBRVBXHUYELW-UHFFFAOYSA-O
XLogP3.33
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.15
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium (CID 171752157) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium is [NH3+]CCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium?
The InChIKey is VIDBRVBXHUYELW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8F13NO/c10-4(11,6(14,15)8(18,19)20)5(12,13)7(16,17)9(21,22)24-3-1-2-23/h1-3,23H2/p+1.
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium?
3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium has a molecular weight of 394.15 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)propylazanium is sourced from PubChem (CID 171752157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).