1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide

C4H7BrF3NO2S — CID 83085197

IUPAC1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)CBr
InChIInChI=1S/C4H7BrF3NO2S/c1-9(2-4(6,7)8)12(10,11)3-5/h2-3H2,1H3
InChIKeyXQSAQMCCTNWUBF-UHFFFAOYSA-N
MW270.07 g/mol
LogP1.16
Rot. Bonds3

About 1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide

1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 83085197) has the molecular formula C4H7BrF3NO2S and a molecular weight of 270.07 g/mol. Its IUPAC name is 1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID83085197
Molecular FormulaC4H7BrF3NO2S
Molecular Weight270.07 g/mol
Exact Mass268.93
IUPAC Name1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)CBr
InChIInChI=1S/C4H7BrF3NO2S/c1-9(2-4(6,7)8)12(10,11)3-5/h2-3H2,1H3
InChIKeyXQSAQMCCTNWUBF-UHFFFAOYSA-N
XLogP1.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.07
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 83085197) is 1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide is CN(CC(F)(F)F)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is XQSAQMCCTNWUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrF3NO2S/c1-9(2-4(6,7)8)12(10,11)3-5/h2-3H2,1H3.
What are the key properties of 1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 270.07 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 83085197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).