N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide

C₁₀H₁₉BrF₃NO₂S — CID 114151719

About N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 114151719) has the molecular formula C₁₀H₁₉BrF₃NO₂S and a molecular weight of 354.23 g/mol. Its IUPAC name is N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

• Compound Name: N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide
• PubChem CID: 114151719
• Molecular Formula: C₁₀H₁₉BrF₃NO₂S
• Molecular Weight: 354.23 g/mol
• Exact Mass: 353.03
• IUPAC Name: N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide
• SMILES: CC(CBr)CCCNS(=O)(=O)CCCC(F)(F)F
• InChI: InChI=1S/C10H19BrF3NO2S/c1-9(8-11)4-2-6-15-18(16,17)7-3-5-10(12,13)14/h9,15H,2-8H2,1H3
• InChIKey: KOCMQQVWXHBCEI-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.23
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide?

The IUPAC name of N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 114151719) is N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide.

What is the SMILES notation for N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide?

The canonical SMILES for N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide is CC(CBr)CCCNS(=O)(=O)CCCC(F)(F)F.

What is the InChIKey of N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide?

The InChIKey is KOCMQQVWXHBCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrF3NO2S/c1-9(8-11)4-2-6-15-18(16,17)7-3-5-10(12,13)14/h9,15H,2-8H2,1H3.

What are the key properties of N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide?

N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 354.23 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-4-methylpentyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 114151719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114151719 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.