2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine

C₁₂H₂₂FNO₂ — CID 112566001

About 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine

2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine (PubChem CID 112566001) has the molecular formula C₁₂H₂₂FNO₂ and a molecular weight of 231.31 g/mol. Its IUPAC name is 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine.

Molecular Properties

• Compound Name: 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine
• PubChem CID: 112566001
• Molecular Formula: C₁₂H₂₂FNO₂
• Molecular Weight: 231.31 g/mol
• Exact Mass: 231.16
• IUPAC Name: 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine
• SMILES: CCC(F)(CN)C1CCOC2(CCOC2)C1
• InChI: InChI=1S/C12H22FNO2/c1-2-12(13,8-14)10-3-5-16-11(7-10)4-6-15-9-11/h10H,2-9,14H2,1H3
• InChIKey: WYXXJOQFCBOJSF-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	231.31
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine?

The IUPAC name of 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine (CID 112566001) is 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine.

What is the SMILES notation for 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine?

The canonical SMILES for 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine is CCC(F)(CN)C1CCOC2(CCOC2)C1.

What is the InChIKey of 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine?

The InChIKey is WYXXJOQFCBOJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO2/c1-2-12(13,8-14)10-3-5-16-11(7-10)4-6-15-9-11/h10H,2-9,14H2,1H3.

What are the key properties of 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine?

2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine has a molecular weight of 231.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxaspiro[4.5]decan-9-yl)-2-fluorobutan-1-amine is sourced from PubChem (CID 112566001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 112566001 — identifiers, structure, computed properties (public domain)

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