1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C19H23F3IN3O2 — CID 111353453

About 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111353453) has the molecular formula C19H23F3IN3O2 and a molecular weight of 509.31 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111353453
• Molecular Formula: C19H23F3IN3O2
• Molecular Weight: 509.31 g/mol
• Exact Mass: 509.08
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C=CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCc1ccco1.I
• InChI: InChI=1S/C19H22F3N3O2.HI/c1-2-10-23-18(24-11-9-16-4-3-12-26-16)25-13-15-5-7-17(8-6-15)27-14-19(20,21)22;/h2-8,12H,1,9-11,13-14H2,(H2,23,24,25);1H
• InChIKey: UFSQQNBHXMLZRE-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 58.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.31
LogP ≤ 5	4.30
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111353453) is 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C=CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCc1ccco1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is UFSQQNBHXMLZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2.HI/c1-2-10-23-18(24-11-9-16-4-3-12-26-16)25-13-15-5-7-17(8-6-15)27-14-19(20,21)22;/h2-8,12H,1,9-11,13-14H2,(H2,23,24,25);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 509.31 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111353453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).