2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C21H27F4IN4O2 — CID 111777255

About 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111777255) has the molecular formula C21H27F4IN4O2 and a molecular weight of 570.37 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• PubChem CID: 111777255
• Molecular Formula: C21H27F4IN4O2
• Molecular Weight: 570.37 g/mol
• Exact Mass: 570.11
• IUPAC Name: 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• SMILES: Fc1ccc(C/N=C(/NCCc2ccco2)NCCN2CCOCC2)c(C(F)(F)F)c1.I
• InChI: InChI=1S/C21H26F4N4O2.HI/c22-17-4-3-16(19(14-17)21(23,24)25)15-28-20(26-6-5-18-2-1-11-31-18)27-7-8-29-9-12-30-13-10-29;/h1-4,11,14H,5-10,12-13,15H2,(H2,26,27,28);1H
• InChIKey: LJYYNMVFOVVBIN-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.37
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111777255) is 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is Fc1ccc(C/N=C(/NCCc2ccco2)NCCN2CCOCC2)c(C(F)(F)F)c1.I.

What is the InChIKey of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The InChIKey is LJYYNMVFOVVBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N4O2.HI/c22-17-4-3-16(19(14-17)21(23,24)25)15-28-20(26-6-5-18-2-1-11-31-18)27-7-8-29-9-12-30-13-10-29;/h1-4,11,14H,5-10,12-13,15H2,(H2,26,27,28);1H.

What are the key properties of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 570.37 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111777255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).