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

C17H23F6IN4O — CID 111848068

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

2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111848068) has the molecular formula C17H23F6IN4O and a molecular weight of 540.29 g/mol. Its IUPAC name is 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111848068
• Molecular Formula: C17H23F6IN4O
• Molecular Weight: 540.29 g/mol
• Exact Mass: 540.08
• IUPAC Name: 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1OC(F)(F)F)NCC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C17H22F6N4O.HI/c1-24-15(25-8-12-6-7-27(10-12)11-16(18,19)20)26-9-13-4-2-3-5-14(13)28-17(21,22)23;/h2-5,12H,6-11H2,1H3,(H2,24,25,26);1H
• InChIKey: RBLBBTQOXZETKZ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.29
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111848068) is 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1OC(F)(F)F)NCC1CCN(CC(F)(F)F)C1.I.

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

The InChIKey is RBLBBTQOXZETKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6N4O.HI/c1-24-15(25-8-12-6-7-27(10-12)11-16(18,19)20)26-9-13-4-2-3-5-14(13)28-17(21,22)23;/h2-5,12H,6-11H2,1H3,(H2,24,25,26);1H.

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

2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 540.29 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111848068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).