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

C16H28F3IN4 — CID 111209105

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111209105) has the molecular formula C16H28F3IN4 and a molecular weight of 460.33 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111209105
• Molecular Formula: C16H28F3IN4
• Molecular Weight: 460.33 g/mol
• Exact Mass: 460.13
• IUPAC Name: 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCC1=CCCCC1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C16H27F3N4.HI/c1-20-15(21-9-7-13-5-3-2-4-6-13)22-14-8-10-23(11-14)12-16(17,18)19;/h5,14H,2-4,6-12H2,1H3,(H2,20,21,22);1H
• InChIKey: FRQGDSOIIWHLBN-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.33
LogP ≤ 5	3.30
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111209105) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCCC1=CCCCC1)NC1CCN(CC(F)(F)F)C1.I.

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

The InChIKey is FRQGDSOIIWHLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4.HI/c1-20-15(21-9-7-13-5-3-2-4-6-13)22-14-8-10-23(11-14)12-16(17,18)19;/h5,14H,2-4,6-12H2,1H3,(H2,20,21,22);1H.

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 460.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111209105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).