N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide

C₁₀H₁₅F₃N₄ — CID 174328324

About N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide

N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide (PubChem CID 174328324) has the molecular formula C₁₀H₁₅F₃N₄ and a molecular weight of 248.25 g/mol. Its IUPAC name is N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide
• PubChem CID: 174328324
• Molecular Formula: C₁₀H₁₅F₃N₄
• Molecular Weight: 248.25 g/mol
• Exact Mass: 248.12
• IUPAC Name: N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide
• SMILES: C=N/C(=N\C=C(/C)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C10H15F3N4/c1-8(10(11,12)13)7-16-9(14-2)17-5-3-15-4-6-17/h7,15H,2-6H2,1H3/b8-7+,16-9+
• InChIKey: XUDMRKSXMDYAAH-BVQNTDGTSA-N
• XLogP: 1.41
• TPSA: 39.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.25
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
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 N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide?

The IUPAC name of N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide (CID 174328324) is N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide.

What is the SMILES notation for N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide?

The canonical SMILES for N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide is C=N/C(=N\C=C(/C)C(F)(F)F)N1CCNCC1.

What is the InChIKey of N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide?

The InChIKey is XUDMRKSXMDYAAH-BVQNTDGTSA-N. The full InChI is InChI=1S/C10H15F3N4/c1-8(10(11,12)13)7-16-9(14-2)17-5-3-15-4-6-17/h7,15H,2-6H2,1H3/b8-7+,16-9+.

What are the key properties of N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide?

N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide has a molecular weight of 248.25 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]piperazine-1-carboximidamide is sourced from PubChem (CID 174328324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174328324 — identifiers, structure, computed properties (public domain)

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