1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide

C5H9BrF3NO2S — CID 83086503

IUPAC1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCCCC(F)(F)F
InChIInChI=1S/C5H9BrF3NO2S/c6-4-13(11,12)10-3-1-2-5(7,8)9/h10H,1-4H2
InChIKeyYVUHIXFHMNVESJ-UHFFFAOYSA-N
MW284.10 g/mol
LogP1.60
Rot. Bonds5

About 1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide

1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide (PubChem CID 83086503) has the molecular formula C5H9BrF3NO2S and a molecular weight of 284.10 g/mol. Its IUPAC name is 1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide
PubChem CID83086503
Molecular FormulaC5H9BrF3NO2S
Molecular Weight284.10 g/mol
Exact Mass282.95
IUPAC Name1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCCCC(F)(F)F
InChIInChI=1S/C5H9BrF3NO2S/c6-4-13(11,12)10-3-1-2-5(7,8)9/h10H,1-4H2
InChIKeyYVUHIXFHMNVESJ-UHFFFAOYSA-N
XLogP1.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.10
LogP ≤ 51.60
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-(4,4,4-trifluorobutyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide (CID 83086503) is 1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide is O=S(=O)(CBr)NCCCC(F)(F)F.
What is the InChIKey of 1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide?
The InChIKey is YVUHIXFHMNVESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrF3NO2S/c6-4-13(11,12)10-3-1-2-5(7,8)9/h10H,1-4H2.
What are the key properties of 1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide?
1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide has a molecular weight of 284.10 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(4,4,4-trifluorobutyl)methanesulfonamide is sourced from PubChem (CID 83086503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).