1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C19H23F4IN4O2 — CID 111678125

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111678125) has the molecular formula C19H23F4IN4O2 and a molecular weight of 542.32 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111678125
• Molecular Formula: C19H23F4IN4O2
• Molecular Weight: 542.32 g/mol
• Exact Mass: 542.08
• IUPAC Name: 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(OCC(F)(F)F)nc1)NCC(C)Oc1ccc(F)cc1.I
• InChI: InChI=1S/C19H22F4N4O2.HI/c1-13(29-16-6-4-15(20)5-7-16)9-26-18(24-2)27-11-14-3-8-17(25-10-14)28-12-19(21,22)23;/h3-8,10,13H,9,11-12H2,1-2H3,(H2,24,26,27);1H
• InChIKey: DDIFKFHNPFBLKV-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.32
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111678125) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OCC(F)(F)F)nc1)NCC(C)Oc1ccc(F)cc1.I.

What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is DDIFKFHNPFBLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N4O2.HI/c1-13(29-16-6-4-15(20)5-7-16)9-26-18(24-2)27-11-14-3-8-17(25-10-14)28-12-19(21,22)23;/h3-8,10,13H,9,11-12H2,1-2H3,(H2,24,26,27);1H.

What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 542.32 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111678125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).