4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine

C16H26F9NO2S — CID 58419095

About 4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine

4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine (PubChem CID 58419095) has the molecular formula C16H26F9NO2S and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine.

Molecular Properties

• Compound Name: 4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
• PubChem CID: 58419095
• Molecular Formula: C16H26F9NO2S
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.15
• IUPAC Name: 4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
• SMILES: CN(C)CCCCS(=O)(=O)CCC(F)(F)CC(CC(C)(F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H26F9NO2S/c1-13(17,16(23,24)25)10-12(15(20,21)22)11-14(18,19)6-9-29(27,28)8-5-4-7-26(2)3/h12H,4-11H2,1-3H3
• InChIKey: SGBFUMLUJADUGI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	5.02
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-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine?

The IUPAC name of 4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine (CID 58419095) is 4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine.

What is the SMILES notation for 4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine?

The canonical SMILES for 4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine is CN(C)CCCCS(=O)(=O)CCC(F)(F)CC(CC(C)(F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine?

The InChIKey is SGBFUMLUJADUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F9NO2S/c1-13(17,16(23,24)25)10-12(15(20,21)22)11-14(18,19)6-9-29(27,28)8-5-4-7-26(2)3/h12H,4-11H2,1-3H3.

What are the key properties of 4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine?

4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine has a molecular weight of 467.44 g/mol, XLogP of 5.02, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 58419095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).