1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine

C15H16F5N2O+ — CID 10917808

IUPAC1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine
SMILESFc1c(F)c(F)c(OC(N2CCCC2)=[N+]2CCCC2)c(F)c1F
InChIInChI=1S/C15H16F5N2O/c16-9-10(17)12(19)14(13(20)11(9)18)23-15(21-5-1-2-6-21)22-7-3-4-8-22/h1-8H2/q+1
InChIKeyQZIASGUALNKPRI-UHFFFAOYSA-N
MW335.30 g/mol
LogP3.02
Rot. Bonds1

About 1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine

1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine (PubChem CID 10917808) has the molecular formula C15H16F5N2O+ and a molecular weight of 335.30 g/mol. Its IUPAC name is 1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine.

Molecular Properties

Compound Name1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine
PubChem CID10917808
Molecular FormulaC15H16F5N2O+
Molecular Weight335.30 g/mol
Exact Mass335.12
IUPAC Name1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine
SMILESFc1c(F)c(F)c(OC(N2CCCC2)=[N+]2CCCC2)c(F)c1F
InChIInChI=1S/C15H16F5N2O/c16-9-10(17)12(19)14(13(20)11(9)18)23-15(21-5-1-2-6-21)22-7-3-4-8-22/h1-8H2/q+1
InChIKeyQZIASGUALNKPRI-UHFFFAOYSA-N
XLogP3.02
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine?
The IUPAC name of 1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine (CID 10917808) is 1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine.
What is the SMILES notation for 1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine?
The canonical SMILES for 1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine is Fc1c(F)c(F)c(OC(N2CCCC2)=[N+]2CCCC2)c(F)c1F.
What is the InChIKey of 1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine?
The InChIKey is QZIASGUALNKPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F5N2O/c16-9-10(17)12(19)14(13(20)11(9)18)23-15(21-5-1-2-6-21)22-7-3-4-8-22/h1-8H2/q+1.
What are the key properties of 1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine?
1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine has a molecular weight of 335.30 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,4,5,6-pentafluorophenoxy)-pyrrolidin-1-ium-1-ylidenemethyl]pyrrolidine is sourced from PubChem (CID 10917808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).