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

C14H26F3IN4 — CID 110957529

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

1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 110957529) has the molecular formula C14H26F3IN4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 110957529
• Molecular Formula: C14H26F3IN4
• Molecular Weight: 434.29 g/mol
• Exact Mass: 434.12
• IUPAC Name: 1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C/N=C(/NC1CCCCC1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C14H25F3N4.HI/c1-18-13(19-11-5-3-2-4-6-11)20-12-7-8-21(9-12)10-14(15,16)17;/h11-12H,2-10H2,1H3,(H2,18,19,20);1H
• InChIKey: RBVPAKFIODOTQK-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.29
LogP ≤ 5	2.74
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-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 110957529) is 1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

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

The canonical SMILES for 1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(/NC1CCCCC1)NC1CCN(CC(F)(F)F)C1.I.

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

The InChIKey is RBVPAKFIODOTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4.HI/c1-18-13(19-11-5-3-2-4-6-11)20-12-7-8-21(9-12)10-14(15,16)17;/h11-12H,2-10H2,1H3,(H2,18,19,20);1H.

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

1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 434.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 110957529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).