2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide

C₁₅H₂₆F₃IN₄ — CID 120662553

About 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide

2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide (PubChem CID 120662553) has the molecular formula C₁₅H₂₆F₃IN₄ and a molecular weight of 446.30 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide
• PubChem CID: 120662553
• Molecular Formula: C₁₅H₂₆F₃IN₄
• Molecular Weight: 446.30 g/mol
• Exact Mass: 446.12
• IUPAC Name: 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide
• SMILES: C=C(C)C/N=C(\N)NC1CC(N2CCC(C(F)(F)F)CC2)C1.I
• InChI: InChI=1S/C15H25F3N4.HI/c1-10(2)9-20-14(19)21-12-7-13(8-12)22-5-3-11(4-6-22)15(16,17)18;/h11-13H,1,3-9H2,2H3,(H3,19,20,21);1H
• InChIKey: BRMUYJLJACOHQO-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 53.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.30
LogP ≤ 5	2.89
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide?

The IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide (CID 120662553) is 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide?

The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide is C=C(C)C/N=C(\N)NC1CC(N2CCC(C(F)(F)F)CC2)C1.I.

What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide?

The InChIKey is BRMUYJLJACOHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4.HI/c1-10(2)9-20-14(19)21-12-7-13(8-12)22-5-3-11(4-6-22)15(16,17)18;/h11-13H,1,3-9H2,2H3,(H3,19,20,21);1H.

What are the key properties of 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide?

2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide has a molecular weight of 446.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylprop-2-enyl)-1-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]guanidine;hydroiodide is sourced from PubChem (CID 120662553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 120662553 — identifiers, structure, computed properties (public domain)

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