1-bromo-N-(2,2-difluoroethyl)methanesulfonamide

C3H6BrF2NO2S — CID 83086502

IUPAC1-bromo-N-(2,2-difluoroethyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCC(F)F
InChIInChI=1S/C3H6BrF2NO2S/c4-2-10(8,9)7-1-3(5)6/h3,7H,1-2H2
InChIKeyXZRGYHDZOMNIDX-UHFFFAOYSA-N
MW238.05 g/mol
LogP0.52
Rot. Bonds4

About 1-bromo-N-(2,2-difluoroethyl)methanesulfonamide

1-bromo-N-(2,2-difluoroethyl)methanesulfonamide (PubChem CID 83086502) has the molecular formula C3H6BrF2NO2S and a molecular weight of 238.05 g/mol. Its IUPAC name is 1-bromo-N-(2,2-difluoroethyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(2,2-difluoroethyl)methanesulfonamide
PubChem CID83086502
Molecular FormulaC3H6BrF2NO2S
Molecular Weight238.05 g/mol
Exact Mass236.93
IUPAC Name1-bromo-N-(2,2-difluoroethyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCC(F)F
InChIInChI=1S/C3H6BrF2NO2S/c4-2-10(8,9)7-1-3(5)6/h3,7H,1-2H2
InChIKeyXZRGYHDZOMNIDX-UHFFFAOYSA-N
XLogP0.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.05
LogP ≤ 50.52
H-Bond Donors ≤ 51
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-(2,2-difluoroethyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(2,2-difluoroethyl)methanesulfonamide (CID 83086502) is 1-bromo-N-(2,2-difluoroethyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(2,2-difluoroethyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(2,2-difluoroethyl)methanesulfonamide is O=S(=O)(CBr)NCC(F)F.
What is the InChIKey of 1-bromo-N-(2,2-difluoroethyl)methanesulfonamide?
The InChIKey is XZRGYHDZOMNIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BrF2NO2S/c4-2-10(8,9)7-1-3(5)6/h3,7H,1-2H2.
What are the key properties of 1-bromo-N-(2,2-difluoroethyl)methanesulfonamide?
1-bromo-N-(2,2-difluoroethyl)methanesulfonamide has a molecular weight of 238.05 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(2,2-difluoroethyl)methanesulfonamide is sourced from PubChem (CID 83086502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).