1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C18H27F3N4O2 — CID 111651696

About 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111651696) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
• PubChem CID: 111651696
• Molecular Formula: C18H27F3N4O2
• Molecular Weight: 388.43 g/mol
• Exact Mass: 388.21
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
• SMILES: FC(F)(F)CN1CCC(N/C(=N/CC2CCCO2)NCCc2ccco2)C1
• InChI: InChI=1S/C18H27F3N4O2/c19-18(20,21)13-25-8-6-14(12-25)24-17(23-11-16-4-2-10-27-16)22-7-5-15-3-1-9-26-15/h1,3,9,14,16H,2,4-8,10-13H2,(H2,22,23,24)
• InChIKey: SOJQECYKVLRSLO-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.43
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111651696) is 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is FC(F)(F)CN1CCC(N/C(=N/CC2CCCO2)NCCc2ccco2)C1.

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

The InChIKey is SOJQECYKVLRSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c19-18(20,21)13-25-8-6-14(12-25)24-17(23-11-16-4-2-10-27-16)22-7-5-15-3-1-9-26-15/h1,3,9,14,16H,2,4-8,10-13H2,(H2,22,23,24).

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

1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 388.43 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111651696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).