2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide

C18H26BrFIN3O — CID 111978747

About 2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide

2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111978747) has the molecular formula C18H26BrFIN3O and a molecular weight of 526.23 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide
• PubChem CID: 111978747
• Molecular Formula: C18H26BrFIN3O
• Molecular Weight: 526.23 g/mol
• Exact Mass: 525.03
• IUPAC Name: 2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Br)cc1F)NC1C2CCOC2C1(C)C.I
• InChI: InChI=1S/C18H25BrFN3O.HI/c1-4-21-17(22-10-11-5-6-12(19)9-14(11)20)23-15-13-7-8-24-16(13)18(15,2)3;/h5-6,9,13,15-16H,4,7-8,10H2,1-3H3,(H2,21,22,23);1H
• InChIKey: WLBMALDJUIWDCW-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.23
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide (CID 111978747) is 2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)cc1F)NC1C2CCOC2C1(C)C.I.

What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide?

The InChIKey is WLBMALDJUIWDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFN3O.HI/c1-4-21-17(22-10-11-5-6-12(19)9-14(11)20)23-15-13-7-8-24-16(13)18(15,2)3;/h5-6,9,13,15-16H,4,7-8,10H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide?

2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 526.23 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111978747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).