1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C18H27F4IN4 — CID 111996014

About 1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111996014) has the molecular formula C18H27F4IN4 and a molecular weight of 502.34 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• PubChem CID: 111996014
• Molecular Formula: C18H27F4IN4
• Molecular Weight: 502.34 g/mol
• Exact Mass: 502.12
• IUPAC Name: 1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(F)(F)F)NC1CCCN(c2ccc(F)cc2C)C1.I
• InChI: InChI=1S/C18H26F4N4.HI/c1-3-23-17(24-9-8-18(20,21)22)25-15-5-4-10-26(12-15)16-7-6-14(19)11-13(16)2;/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H2,23,24,25);1H
• InChIKey: FIWMALNIJCRKBL-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.34
LogP ≤ 5	4.23
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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111996014) is 1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NC1CCCN(c2ccc(F)cc2C)C1.I.

What is the InChIKey of 1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The InChIKey is FIWMALNIJCRKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4N4.HI/c1-3-23-17(24-9-8-18(20,21)22)25-15-5-4-10-26(12-15)16-7-6-14(19)11-13(16)2;/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 502.34 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111996014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).