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

C19H27F6IN4 — CID 111299608

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

3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111299608) has the molecular formula C19H27F6IN4 and a molecular weight of 552.35 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111299608
• Molecular Formula: C19H27F6IN4
• Molecular Weight: 552.35 g/mol
• Exact Mass: 552.12
• IUPAC Name: 3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(CC(F)(F)F)C1)N(C)Cc1ccc(C(F)(F)F)cc1.I
• InChI: InChI=1S/C19H26F6N4.HI/c1-3-26-17(27-10-15-8-9-29(12-15)13-18(20,21)22)28(2)11-14-4-6-16(7-5-14)19(23,24)25;/h4-7,15H,3,8-13H2,1-2H3,(H,26,27);1H
• InChIKey: VCWIGXAIPXUUCC-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 30.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.35
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
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 3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111299608) is 3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)N(C)Cc1ccc(C(F)(F)F)cc1.I.

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

The InChIKey is VCWIGXAIPXUUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F6N4.HI/c1-3-26-17(27-10-15-8-9-29(12-15)13-18(20,21)22)28(2)11-14-4-6-16(7-5-14)19(23,24)25;/h4-7,15H,3,8-13H2,1-2H3,(H,26,27);1H.

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

3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 552.35 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).