1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine

C₁₈H₂₀FN₃O — CID 111058156

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine (PubChem CID 111058156) has the molecular formula C₁₈H₂₀FN₃O and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
• PubChem CID: 111058156
• Molecular Formula: C₁₈H₂₀FN₃O
• Molecular Weight: 313.38 g/mol
• Exact Mass: 313.16
• IUPAC Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
• SMILES: N/C(=N\CC(O)c1ccccc1F)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H20FN3O/c19-16-7-2-1-6-15(16)17(23)11-21-18(20)22-14-9-8-12-4-3-5-13(12)10-14/h1-2,6-10,17,23H,3-5,11H2,(H3,20,21,22)
• InChIKey: RTDZTJVSHWQJHM-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 70.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.38
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?

The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine (CID 111058156) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine.

What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?

The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine is N/C(=N\CC(O)c1ccccc1F)Nc1ccc2c(c1)CCC2.

What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?

The InChIKey is RTDZTJVSHWQJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c19-16-7-2-1-6-15(16)17(23)11-21-18(20)22-14-9-8-12-4-3-5-13(12)10-14/h1-2,6-10,17,23H,3-5,11H2,(H3,20,21,22).

What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine has a molecular weight of 313.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 111058156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111058156 — identifiers, structure, computed properties (public domain)

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