2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

C20H21F3IN3 — CID 111545650

About 2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (PubChem CID 111545650) has the molecular formula C20H21F3IN3 and a molecular weight of 487.31 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• PubChem CID: 111545650
• Molecular Formula: C20H21F3IN3
• Molecular Weight: 487.31 g/mol
• Exact Mass: 487.07
• IUPAC Name: 2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCC#Cc1cccc(C(F)(F)F)c1)NC(C)c1ccccc1.I
• InChI: InChI=1S/C20H20F3N3.HI/c1-15(17-10-4-3-5-11-17)26-19(24-2)25-13-7-9-16-8-6-12-18(14-16)20(21,22)23;/h3-6,8,10-12,14-15H,13H2,1-2H3,(H2,24,25,26);1H
• InChIKey: IZRJEQNSBPYIKU-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.31
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (CID 111545650) is 2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is C/N=C(/NCC#Cc1cccc(C(F)(F)F)c1)NC(C)c1ccccc1.I.

What is the InChIKey of 2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

The InChIKey is IZRJEQNSBPYIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3.HI/c1-15(17-10-4-3-5-11-17)26-19(24-2)25-13-7-9-16-8-6-12-18(14-16)20(21,22)23;/h3-6,8,10-12,14-15H,13H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?

2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide has a molecular weight of 487.31 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is sourced from PubChem (CID 111545650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).