1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine

C₉H₁₅F₂N — CID 154973616

About 1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine

1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine (PubChem CID 154973616) has the molecular formula C₉H₁₅F₂N and a molecular weight of 175.22 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine.

Molecular Properties

• Compound Name: 1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine
• PubChem CID: 154973616
• Molecular Formula: C₉H₁₅F₂N
• Molecular Weight: 175.22 g/mol
• Exact Mass: 175.12
• IUPAC Name: 1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine
• SMILES: C=C(N1CC(F)(F)C1)C(C)(C)C
• InChI: InChI=1S/C9H15F2N/c1-7(8(2,3)4)12-5-9(10,11)6-12/h1,5-6H2,2-4H3
• InChIKey: TTYREBGDVAJGEN-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	175.22
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine?

The IUPAC name of 1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine (CID 154973616) is 1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine.

What is the SMILES notation for 1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine?

The canonical SMILES for 1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine is C=C(N1CC(F)(F)C1)C(C)(C)C.

What is the InChIKey of 1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine?

The InChIKey is TTYREBGDVAJGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N/c1-7(8(2,3)4)12-5-9(10,11)6-12/h1,5-6H2,2-4H3.

What are the key properties of 1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine?

1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine has a molecular weight of 175.22 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylbut-1-en-2-yl)-3,3-difluoroazetidine is sourced from PubChem (CID 154973616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154973616 — identifiers, structure, computed properties (public domain)

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