2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine

C₁₆H₂₀F₃N₃O — CID 111819324

About 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine

2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine (PubChem CID 111819324) has the molecular formula C₁₆H₂₀F₃N₃O and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine.

Molecular Properties

• Compound Name: 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
• PubChem CID: 111819324
• Molecular Formula: C₁₆H₂₀F₃N₃O
• Molecular Weight: 327.35 g/mol
• Exact Mass: 327.16
• IUPAC Name: 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
• SMILES: N/C(=N\CC1CCC1)NC1CC1c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H20F3N3O/c17-16(18,19)23-14-7-2-1-6-11(14)12-8-13(12)22-15(20)21-9-10-4-3-5-10/h1-2,6-7,10,12-13H,3-5,8-9H2,(H3,20,21,22)
• InChIKey: QEHCVMHKYOLJFY-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 59.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.35
LogP ≤ 5	3.15
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 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?

The IUPAC name of 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine (CID 111819324) is 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine.

What is the SMILES notation for 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?

The canonical SMILES for 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine is N/C(=N\CC1CCC1)NC1CC1c1ccccc1OC(F)(F)F.

What is the InChIKey of 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?

The InChIKey is QEHCVMHKYOLJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c17-16(18,19)23-14-7-2-1-6-11(14)12-8-13(12)22-15(20)21-9-10-4-3-5-10/h1-2,6-7,10,12-13H,3-5,8-9H2,(H3,20,21,22).

What are the key properties of 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?

2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine has a molecular weight of 327.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine is sourced from PubChem (CID 111819324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111819324 — identifiers, structure, computed properties (public domain)

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