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

C19H30F4IN5 — CID 111915618

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

2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111915618) has the molecular formula C19H30F4IN5 and a molecular weight of 531.38 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111915618
• Molecular Formula: C19H30F4IN5
• Molecular Weight: 531.38 g/mol
• Exact Mass: 531.15
• IUPAC Name: 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C19H29F4N5.HI/c1-4-24-18(26-16-9-10-28(12-16)13-19(21,22)23)25-11-17(27(2)3)14-5-7-15(20)8-6-14;/h5-8,16-17H,4,9-13H2,1-3H3,(H2,24,25,26);1H
• InChIKey: WLERBZWILYDEFA-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.38
LogP ≤ 5	3.24
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 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111915618) is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NC1CCN(CC(F)(F)F)C1.I.

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

The InChIKey is WLERBZWILYDEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F4N5.HI/c1-4-24-18(26-16-9-10-28(12-16)13-19(21,22)23)25-11-17(27(2)3)14-5-7-15(20)8-6-14;/h5-8,16-17H,4,9-13H2,1-3H3,(H2,24,25,26);1H.

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

2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 531.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111915618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).