3-(2,3,4,5,6-pentafluorophenoxy)propylazanium

C9H9F5NO+ — CID 7355967

IUPAC3-(2,3,4,5,6-pentafluorophenoxy)propylazanium
SMILES[NH3+]CCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H8F5NO/c10-4-5(11)7(13)9(8(14)6(4)12)16-3-1-2-15/h1-3,15H2/p+1
InChIKeySNRYOKUMUFGXPS-UHFFFAOYSA-O
MW242.17 g/mol
LogP1.39
Rot. Bonds4

About 3-(2,3,4,5,6-pentafluorophenoxy)propylazanium

3-(2,3,4,5,6-pentafluorophenoxy)propylazanium (PubChem CID 7355967) has the molecular formula C9H9F5NO+ and a molecular weight of 242.17 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenoxy)propylazanium.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenoxy)propylazanium
PubChem CID7355967
Molecular FormulaC9H9F5NO+
Molecular Weight242.17 g/mol
Exact Mass242.06
IUPAC Name3-(2,3,4,5,6-pentafluorophenoxy)propylazanium
SMILES[NH3+]CCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H8F5NO/c10-4-5(11)7(13)9(8(14)6(4)12)16-3-1-2-15/h1-3,15H2/p+1
InChIKeySNRYOKUMUFGXPS-UHFFFAOYSA-O
XLogP1.39
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenoxy)propylazanium?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenoxy)propylazanium (CID 7355967) is 3-(2,3,4,5,6-pentafluorophenoxy)propylazanium.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenoxy)propylazanium?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenoxy)propylazanium is [NH3+]CCCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenoxy)propylazanium?
The InChIKey is SNRYOKUMUFGXPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8F5NO/c10-4-5(11)7(13)9(8(14)6(4)12)16-3-1-2-15/h1-3,15H2/p+1.
What are the key properties of 3-(2,3,4,5,6-pentafluorophenoxy)propylazanium?
3-(2,3,4,5,6-pentafluorophenoxy)propylazanium has a molecular weight of 242.17 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenoxy)propylazanium is sourced from PubChem (CID 7355967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).