N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide

C₆H₁₂F₃N₅ — CID 155130415

About N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide

N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide (PubChem CID 155130415) has the molecular formula C₆H₁₂F₃N₅ and a molecular weight of 211.19 g/mol. Its IUPAC name is N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide.

Molecular Properties

• Compound Name: N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide
• PubChem CID: 155130415
• Molecular Formula: C₆H₁₂F₃N₅
• Molecular Weight: 211.19 g/mol
• Exact Mass: 211.10
• IUPAC Name: N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide
• SMILES: CCN(N)/C(N)=N/C(=N/C)C(F)(F)F
• InChI: InChI=1S/C6H12F3N5/c1-3-14(11)5(10)13-4(12-2)6(7,8)9/h3,11H2,1-2H3,(H2,10,12,13)
• InChIKey: KBWDWIPPJHAIGJ-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 80.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	211.19
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide?

The IUPAC name of N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide (CID 155130415) is N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide.

What is the SMILES notation for N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide?

The canonical SMILES for N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide is CCN(N)/C(N)=N/C(=N/C)C(F)(F)F.

What is the InChIKey of N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide?

The InChIKey is KBWDWIPPJHAIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N5/c1-3-14(11)5(10)13-4(12-2)6(7,8)9/h3,11H2,1-2H3,(H2,10,12,13).

What are the key properties of N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide?

N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide has a molecular weight of 211.19 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[amino(ethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide is sourced from PubChem (CID 155130415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155130415 — identifiers, structure, computed properties (public domain)

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