1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide

C6H11BrF3NO2S — CID 83086600

IUPAC1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCCCCC(F)(F)F
InChIInChI=1S/C6H11BrF3NO2S/c7-5-14(12,13)11-4-2-1-3-6(8,9)10/h11H,1-5H2
InChIKeyNWXSNABYGBHEMX-UHFFFAOYSA-N
MW298.12 g/mol
LogP1.99
Rot. Bonds6

About 1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide

1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide (PubChem CID 83086600) has the molecular formula C6H11BrF3NO2S and a molecular weight of 298.12 g/mol. Its IUPAC name is 1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide
PubChem CID83086600
Molecular FormulaC6H11BrF3NO2S
Molecular Weight298.12 g/mol
Exact Mass296.96
IUPAC Name1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCCCCC(F)(F)F
InChIInChI=1S/C6H11BrF3NO2S/c7-5-14(12,13)11-4-2-1-3-6(8,9)10/h11H,1-5H2
InChIKeyNWXSNABYGBHEMX-UHFFFAOYSA-N
XLogP1.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide (CID 83086600) is 1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide is O=S(=O)(CBr)NCCCCC(F)(F)F.
What is the InChIKey of 1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide?
The InChIKey is NWXSNABYGBHEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrF3NO2S/c7-5-14(12,13)11-4-2-1-3-6(8,9)10/h11H,1-5H2.
What are the key properties of 1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide?
1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide has a molecular weight of 298.12 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(5,5,5-trifluoropentyl)methanesulfonamide is sourced from PubChem (CID 83086600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).