1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine

C₉H₁₂F₃N — CID 144911841

About 1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine

1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine (PubChem CID 144911841) has the molecular formula C₉H₁₂F₃N and a molecular weight of 191.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine
• PubChem CID: 144911841
• Molecular Formula: C₉H₁₂F₃N
• Molecular Weight: 191.20 g/mol
• Exact Mass: 191.09
• IUPAC Name: 1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine
• SMILES: C=C/C(=N\C(=C)C(C)C)C(F)(F)F
• InChI: InChI=1S/C9H12F3N/c1-5-8(9(10,11)12)13-7(4)6(2)3/h5-6H,1,4H2,2-3H3/b13-8+
• InChIKey: GVTJYXMVFARYKS-MDWZMJQESA-N
• XLogP: 3.35
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	191.20
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine?

The IUPAC name of 1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine (CID 144911841) is 1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine.

What is the SMILES notation for 1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine?

The canonical SMILES for 1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine is C=C/C(=N\C(=C)C(C)C)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine?

The InChIKey is GVTJYXMVFARYKS-MDWZMJQESA-N. The full InChI is InChI=1S/C9H12F3N/c1-5-8(9(10,11)12)13-7(4)6(2)3/h5-6H,1,4H2,2-3H3/b13-8+.

What are the key properties of 1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine?

1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine has a molecular weight of 191.20 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-(3-methylbut-1-en-2-yl)but-3-en-2-imine is sourced from PubChem (CID 144911841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144911841 — identifiers, structure, computed properties (public domain)

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