1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C₉H₁₈F₃N₃O — CID 111547935

About 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111547935) has the molecular formula C₉H₁₈F₃N₃O and a molecular weight of 241.26 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

• Compound Name: 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
• PubChem CID: 111547935
• Molecular Formula: C₉H₁₈F₃N₃O
• Molecular Weight: 241.26 g/mol
• Exact Mass: 241.14
• IUPAC Name: 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
• SMILES: C/N=C(\NCCCOC)NCCC(F)(F)F
• InChI: InChI=1S/C9H18F3N3O/c1-13-8(14-5-3-7-16-2)15-6-4-9(10,11)12/h3-7H2,1-2H3,(H2,13,14,15)
• InChIKey: BWOAPOKKNQCFJX-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	241.26
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?

The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111547935) is 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?

The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCCOC)NCCC(F)(F)F.

What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?

The InChIKey is BWOAPOKKNQCFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-13-8(14-5-3-7-16-2)15-6-4-9(10,11)12/h3-7H2,1-2H3,(H2,13,14,15).

What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?

1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 241.26 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111547935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111547935 — identifiers, structure, computed properties (public domain)

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