1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C₁₆H₂₂ClF₄IN₄ — CID 111578030

About 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111578030) has the molecular formula C₁₆H₂₂ClF₄IN₄ and a molecular weight of 508.73 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111578030
• Molecular Formula: C₁₆H₂₂ClF₄IN₄
• Molecular Weight: 508.73 g/mol
• Exact Mass: 508.05
• IUPAC Name: 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(F)cc1Cl)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C16H21ClF4N4.HI/c1-22-15(23-6-4-11-2-3-12(18)8-14(11)17)24-13-5-7-25(9-13)10-16(19,20)21;/h2-3,8,13H,4-7,9-10H2,1H3,(H2,22,23,24);1H
• InChIKey: XYQIDPOXXHLWFM-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.73
LogP ≤ 5	3.44
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-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111578030) is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(F)cc1Cl)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is XYQIDPOXXHLWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF4N4.HI/c1-22-15(23-6-4-11-2-3-12(18)8-14(11)17)24-13-5-7-25(9-13)10-16(19,20)21;/h2-3,8,13H,4-7,9-10H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 508.73 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111578030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111578030 — identifiers, structure, computed properties (public domain)

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