4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine

C₁₁H₂₄FNO₂S — CID 157417918

About 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine

4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine (PubChem CID 157417918) has the molecular formula C₁₁H₂₄FNO₂S and a molecular weight of 253.38 g/mol. Its IUPAC name is 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine.

Molecular Properties

• Compound Name: 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine
• PubChem CID: 157417918
• Molecular Formula: C₁₁H₂₄FNO₂S
• Molecular Weight: 253.38 g/mol
• Exact Mass: 253.15
• IUPAC Name: 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine
• SMILES: CN(C)CCCCS(=O)(=O)CCC(C)(C)F
• InChI: InChI=1S/C11H24FNO2S/c1-11(2,12)7-10-16(14,15)9-6-5-8-13(3)4/h5-10H2,1-4H3
• InChIKey: PACPJUXKLQYPFH-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	253.38
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine?

The IUPAC name of 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine (CID 157417918) is 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine.

What is the SMILES notation for 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine?

The canonical SMILES for 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine is CN(C)CCCCS(=O)(=O)CCC(C)(C)F.

What is the InChIKey of 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine?

The InChIKey is PACPJUXKLQYPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24FNO2S/c1-11(2,12)7-10-16(14,15)9-6-5-8-13(3)4/h5-10H2,1-4H3.

What are the key properties of 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine?

4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine has a molecular weight of 253.38 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 157417918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157417918 — identifiers, structure, computed properties (public domain)

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