1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C18H27F4IN4 — CID 111361250

About 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111361250) has the molecular formula C18H27F4IN4 and a molecular weight of 502.34 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111361250
• Molecular Formula: C18H27F4IN4
• Molecular Weight: 502.34 g/mol
• Exact Mass: 502.12
• IUPAC Name: 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCc1ccccc1F.I
• InChI: InChI=1S/C18H26F4N4.HI/c1-2-23-17(24-9-7-15-5-3-4-6-16(15)19)25-11-14-8-10-26(12-14)13-18(20,21)22;/h3-6,14H,2,7-13H2,1H3,(H2,23,24,25);1H
• InChIKey: GIQAYXARJCSIHM-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.34
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111361250) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCc1ccccc1F.I.

What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is GIQAYXARJCSIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4N4.HI/c1-2-23-17(24-9-7-15-5-3-4-6-16(15)19)25-11-14-8-10-26(12-14)13-18(20,21)22;/h3-6,14H,2,7-13H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 502.34 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111361250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).