1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C19H29F4IN4 — CID 111969118

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111969118) has the molecular formula C19H29F4IN4 and a molecular weight of 516.37 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111969118
• Molecular Formula: C19H29F4IN4
• Molecular Weight: 516.37 g/mol
• Exact Mass: 516.14
• IUPAC Name: 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1cccc(F)c1)NCCC1CCN(CC(F)(F)F)CC1.I
• InChI: InChI=1S/C19H28F4N4.HI/c1-24-18(26-10-6-16-3-2-4-17(20)13-16)25-9-5-15-7-11-27(12-8-15)14-19(21,22)23;/h2-4,13,15H,5-12,14H2,1H3,(H2,24,25,26);1H
• InChIKey: JOTXDGPXTWOVDT-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.37
LogP ≤ 5	3.82
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-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111969118) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is C/N=C(\NCCc1cccc(F)c1)NCCC1CCN(CC(F)(F)F)CC1.I.

What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

The InChIKey is JOTXDGPXTWOVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F4N4.HI/c1-24-18(26-10-6-16-3-2-4-17(20)13-16)25-9-5-15-7-11-27(12-8-15)14-19(21,22)23;/h2-4,13,15H,5-12,14H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 516.37 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111969118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).