1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

C18H25F3IN5O — CID 111046696

About 1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111046696) has the molecular formula C18H25F3IN5O and a molecular weight of 511.33 g/mol. Its IUPAC name is 1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111046696
• Molecular Formula: C18H25F3IN5O
• Molecular Weight: 511.33 g/mol
• Exact Mass: 511.11
• IUPAC Name: 1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
• SMILES: CC(C)c1cccc(N/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)c1.I
• InChI: InChI=1S/C18H24F3N5O.HI/c1-12(2)13-5-4-6-14(11-13)25-16(22)24-8-7-17(27,18(19,20)21)15-23-9-10-26(15)3;/h4-6,9-12,27H,7-8H2,1-3H3,(H3,22,24,25);1H
• InChIKey: QIPAULHSKBTLLP-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 88.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.33
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 111046696) is 1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)c1.I.

What is the InChIKey of 1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

The InChIKey is QIPAULHSKBTLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O.HI/c1-12(2)13-5-4-6-14(11-13)25-16(22)24-8-7-17(27,18(19,20)21)15-23-9-10-26(15)3;/h4-6,9-12,27H,7-8H2,1-3H3,(H3,22,24,25);1H.

What are the key properties of 1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?

1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 511.33 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111046696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).