2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile

C₂₀H₁₆F₃N₅O — CID 156850621

About 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile

2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile (PubChem CID 156850621) has the molecular formula C₂₀H₁₆F₃N₅O and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile.

Molecular Properties

• Compound Name: 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile
• PubChem CID: 156850621
• Molecular Formula: C₂₀H₁₆F₃N₅O
• Molecular Weight: 399.38 g/mol
• Exact Mass: 399.13
• IUPAC Name: 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile
• SMILES: N#Cc1ccc2c(c1F)CC(F)(F)C2.[H]/N=C(\c1cnco1)c1cc(N)ccc1N
• InChI: InChI=1S/C10H6F3N.C10H10N4O/c11-9-7(5-14)2-1-6-3-10(12,13)4-8(6)9;11-6-1-2-8(12)7(3-6)10(13)9-4-14-5-15-9/h1-2H,3-4H2;1-5,13H,11-12H2/b;13-10-
• InChIKey: QYEHKAFWHABHHZ-MUGUWCKXSA-N
• XLogP: 3.69
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.38
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile?

The IUPAC name of 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile (CID 156850621) is 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile.

What is the SMILES notation for 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile?

The canonical SMILES for 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile is N#Cc1ccc2c(c1F)CC(F)(F)C2.[H]/N=C(\c1cnco1)c1cc(N)ccc1N.

What is the InChIKey of 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile?

The InChIKey is QYEHKAFWHABHHZ-MUGUWCKXSA-N. The full InChI is InChI=1S/C10H6F3N.C10H10N4O/c11-9-7(5-14)2-1-6-3-10(12,13)4-8(6)9;11-6-1-2-8(12)7(3-6)10(13)9-4-14-5-15-9/h1-2H,3-4H2;1-5,13H,11-12H2/b;13-10-.

What are the key properties of 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile?

2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile has a molecular weight of 399.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile is sourced from PubChem (CID 156850621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156850621 — identifiers, structure, computed properties (public domain)

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