1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine

C₁₂H₁₈FN — CID 142422627

About 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine

1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine (PubChem CID 142422627) has the molecular formula C₁₂H₁₈FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine.

Molecular Properties

• Compound Name: 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
• PubChem CID: 142422627
• Molecular Formula: C₁₂H₁₈FN
• Molecular Weight: 195.28 g/mol
• Exact Mass: 195.14
• IUPAC Name: 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine
• SMILES: C=C/C(C)=C(/F)C(=C)N1CCC(C)C1
• InChI: InChI=1S/C12H18FN/c1-5-10(3)12(13)11(4)14-7-6-9(2)8-14/h5,9H,1,4,6-8H2,2-3H3/b12-10+
• InChIKey: IVDLIJHOVKDFHG-ZRDIBKRKSA-N
• XLogP: 3.27
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	195.28
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?

The IUPAC name of 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine (CID 142422627) is 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine.

What is the SMILES notation for 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?

The canonical SMILES for 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine is C=C/C(C)=C(/F)C(=C)N1CCC(C)C1.

What is the InChIKey of 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?

The InChIKey is IVDLIJHOVKDFHG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H18FN/c1-5-10(3)12(13)11(4)14-7-6-9(2)8-14/h5,9H,1,4,6-8H2,2-3H3/b12-10+.

What are the key properties of 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine?

1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine has a molecular weight of 195.28 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3E)-3-fluoro-4-methylhexa-1,3,5-trien-2-yl]-3-methylpyrrolidine is sourced from PubChem (CID 142422627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142422627 — identifiers, structure, computed properties (public domain)

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