1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine

C₉H₁₅F₂N — CID 134531037

About 1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine

1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine (PubChem CID 134531037) has the molecular formula C₉H₁₅F₂N and a molecular weight of 175.22 g/mol. Its IUPAC name is 1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine.

Molecular Properties

• Compound Name: 1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine
• PubChem CID: 134531037
• Molecular Formula: C₉H₁₅F₂N
• Molecular Weight: 175.22 g/mol
• Exact Mass: 175.12
• IUPAC Name: 1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine
• SMILES: C=CC(C)(F)C(F)N1CCCC1
• InChI: InChI=1S/C9H15F2N/c1-3-9(2,11)8(10)12-6-4-5-7-12/h3,8H,1,4-7H2,2H3
• InChIKey: PHEZXLGETSGXRL-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	175.22
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine?

The IUPAC name of 1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine (CID 134531037) is 1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine.

What is the SMILES notation for 1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine?

The canonical SMILES for 1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine is C=CC(C)(F)C(F)N1CCCC1.

What is the InChIKey of 1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine?

The InChIKey is PHEZXLGETSGXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N/c1-3-9(2,11)8(10)12-6-4-5-7-12/h3,8H,1,4-7H2,2H3.

What are the key properties of 1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine?

1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine has a molecular weight of 175.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2-difluoro-2-methylbut-3-enyl)pyrrolidine is sourced from PubChem (CID 134531037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134531037 — identifiers, structure, computed properties (public domain)

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