5,5,5-trifluoro-4-iminopent-2-enoic acid

C₅H₄F₃NO₂ — CID 155718561

About 5,5,5-trifluoro-4-iminopent-2-enoic acid

5,5,5-trifluoro-4-iminopent-2-enoic acid (PubChem CID 155718561) has the molecular formula C₅H₄F₃NO₂ and a molecular weight of 167.09 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-iminopent-2-enoic acid.

Molecular Properties

• Compound Name: 5,5,5-trifluoro-4-iminopent-2-enoic acid
• PubChem CID: 155718561
• Molecular Formula: C₅H₄F₃NO₂
• Molecular Weight: 167.09 g/mol
• Exact Mass: 167.02
• IUPAC Name: 5,5,5-trifluoro-4-iminopent-2-enoic acid
• SMILES: [H]/N=C(\C=CC(=O)O)C(F)(F)F
• InChI: InChI=1S/C5H4F3NO2/c6-5(7,8)3(9)1-2-4(10)11/h1-2,9H,(H,10,11)/b2-1?,9-3+
• InChIKey: CKJLUVYWWPIDTK-AQQUKUKPSA-N
• XLogP: 1.21
• TPSA: 61.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	167.09
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-iminopent-2-enoic acid?

The IUPAC name of 5,5,5-trifluoro-4-iminopent-2-enoic acid (CID 155718561) is 5,5,5-trifluoro-4-iminopent-2-enoic acid.

What is the SMILES notation for 5,5,5-trifluoro-4-iminopent-2-enoic acid?

The canonical SMILES for 5,5,5-trifluoro-4-iminopent-2-enoic acid is [H]/N=C(\C=CC(=O)O)C(F)(F)F.

What is the InChIKey of 5,5,5-trifluoro-4-iminopent-2-enoic acid?

The InChIKey is CKJLUVYWWPIDTK-AQQUKUKPSA-N. The full InChI is InChI=1S/C5H4F3NO2/c6-5(7,8)3(9)1-2-4(10)11/h1-2,9H,(H,10,11)/b2-1?,9-3+.

What are the key properties of 5,5,5-trifluoro-4-iminopent-2-enoic acid?

5,5,5-trifluoro-4-iminopent-2-enoic acid has a molecular weight of 167.09 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,5-trifluoro-4-iminopent-2-enoic acid is sourced from PubChem (CID 155718561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155718561 — identifiers, structure, computed properties (public domain)

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