1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C19H23F3IN3O2 — CID 109471480

About 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471480) has the molecular formula C19H23F3IN3O2 and a molecular weight of 509.31 g/mol. Its IUPAC name is 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• PubChem CID: 109471480
• Molecular Formula: C19H23F3IN3O2
• Molecular Weight: 509.31 g/mol
• Exact Mass: 509.08
• IUPAC Name: 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCC(F)(F)F)NCc1ccc(Oc2ccccc2OC)cc1.I
• InChI: InChI=1S/C19H22F3N3O2.HI/c1-23-18(24-12-11-19(20,21)22)25-13-14-7-9-15(10-8-14)27-17-6-4-3-5-16(17)26-2;/h3-10H,11-13H2,1-2H3,(H2,23,24,25);1H
• InChIKey: RNYQUMMKIOUQQL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.31
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The IUPAC name of 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471480) is 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCc1ccc(Oc2ccccc2OC)cc1.I.

What is the InChIKey of 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The InChIKey is RNYQUMMKIOUQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2.HI/c1-23-18(24-12-11-19(20,21)22)25-13-14-7-9-15(10-8-14)27-17-6-4-3-5-16(17)26-2;/h3-10H,11-13H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 509.31 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).