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

C₁₆H₂₉F₃N₄ — CID 109468599

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

1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 109468599) has the molecular formula C₁₆H₂₉F₃N₄ and a molecular weight of 334.43 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
• PubChem CID: 109468599
• Molecular Formula: C₁₆H₂₉F₃N₄
• Molecular Weight: 334.43 g/mol
• Exact Mass: 334.23
• IUPAC Name: 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
• SMILES: CCN/C(=N\CC1(CC)CCC1)NC1CCN(CC(F)(F)F)C1
• InChI: InChI=1S/C16H29F3N4/c1-3-15(7-5-8-15)11-21-14(20-4-2)22-13-6-9-23(10-13)12-16(17,18)19/h13H,3-12H2,1-2H3,(H2,20,21,22)
• InChIKey: TVZQUEYNFYFHTO-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.43
LogP ≤ 5	2.76
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'}

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 109468599) is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

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

The canonical SMILES for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CC1(CC)CCC1)NC1CCN(CC(F)(F)F)C1.

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

The InChIKey is TVZQUEYNFYFHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4/c1-3-15(7-5-8-15)11-21-14(20-4-2)22-13-6-9-23(10-13)12-16(17,18)19/h13H,3-12H2,1-2H3,(H2,20,21,22).

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

1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 334.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 109468599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 109468599 — identifiers, structure, computed properties (public domain)

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