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

C17H29F3N4 — CID 111209108

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

2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111209108) has the molecular formula C17H29F3N4 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

• Compound Name: 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
• PubChem CID: 111209108
• Molecular Formula: C17H29F3N4
• Molecular Weight: 346.44 g/mol
• Exact Mass: 346.23
• IUPAC Name: 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
• SMILES: CCN/C(=N\CCC1=CCCCC1)NC1CCN(CC(F)(F)F)C1
• InChI: InChI=1S/C17H29F3N4/c1-2-21-16(22-10-8-14-6-4-3-5-7-14)23-15-9-11-24(12-15)13-17(18,19)20/h6,15H,2-5,7-13H2,1H3,(H2,21,22,23)
• InChIKey: JVOSZOUKFHFEIA-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.44
LogP ≤ 5	3.07
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111209108) is 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

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

The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CCC1=CCCCC1)NC1CCN(CC(F)(F)F)C1.

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

The InChIKey is JVOSZOUKFHFEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N4/c1-2-21-16(22-10-8-14-6-4-3-5-7-14)23-15-9-11-24(12-15)13-17(18,19)20/h6,15H,2-5,7-13H2,1H3,(H2,21,22,23).

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

2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 346.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111209108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).