1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide

C4H9BrFNO2S — CID 131042930

IUPAC1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide
SMILESCN(CCF)S(=O)(=O)CBr
InChIInChI=1S/C4H9BrFNO2S/c1-7(3-2-6)10(8,9)4-5/h2-4H2,1H3
InChIKeyXCLSOWDZWGTMOG-UHFFFAOYSA-N
MW234.09 g/mol
LogP0.57
Rot. Bonds4

About 1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide

1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide (PubChem CID 131042930) has the molecular formula C4H9BrFNO2S and a molecular weight of 234.09 g/mol. Its IUPAC name is 1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide
PubChem CID131042930
Molecular FormulaC4H9BrFNO2S
Molecular Weight234.09 g/mol
Exact Mass232.95
IUPAC Name1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide
SMILESCN(CCF)S(=O)(=O)CBr
InChIInChI=1S/C4H9BrFNO2S/c1-7(3-2-6)10(8,9)4-5/h2-4H2,1H3
InChIKeyXCLSOWDZWGTMOG-UHFFFAOYSA-N
XLogP0.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-diethylfluoromethanesulfonamide
CID 129808283
N-(2-fluoroethyl)-N-methylmethanesulfonamide
CID 117931313
N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide
CID 80669435
N-(2-bromoethyl)-N-ethyl-1,1-difluoromethanesulfonamide
CID 80677107
1-bromo-N-propyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 83084161
1-bromo-N-methyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 83085197
1-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 83085556
1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide
CID 83086591
1-bromo-N-(2,2-difluoroethyl)-N-methylmethanesulfonamide
CID 104099213
N-(2-bromoethyl)-N-(2,2-difluoroethyl)methanesulfonamide
CID 107492708
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 107492910
N-(2-bromoethyl)-N-methylmethanesulfonamide
CID 80669868

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide?
The IUPAC name of 1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide (CID 131042930) is 1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide is CN(CCF)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide?
The InChIKey is XCLSOWDZWGTMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrFNO2S/c1-7(3-2-6)10(8,9)4-5/h2-4H2,1H3.
What are the key properties of 1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide?
1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide has a molecular weight of 234.09 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(2-fluoroethyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 131042930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).