N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide

C4H8BrF2NO2S — CID 80669435

IUPACN-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide
SMILESCN(CCBr)S(=O)(=O)C(F)F
InChIInChI=1S/C4H8BrF2NO2S/c1-8(3-2-5)11(9,10)4(6)7/h4H,2-3H2,1H3
InChIKeyVPJHLSCFWVXCLP-UHFFFAOYSA-N
MW252.08 g/mol
LogP0.87
Rot. Bonds4

About N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide

N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide (PubChem CID 80669435) has the molecular formula C4H8BrF2NO2S and a molecular weight of 252.08 g/mol. Its IUPAC name is N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide
PubChem CID80669435
Molecular FormulaC4H8BrF2NO2S
Molecular Weight252.08 g/mol
Exact Mass250.94
IUPAC NameN-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide
SMILESCN(CCBr)S(=O)(=O)C(F)F
InChIInChI=1S/C4H8BrF2NO2S/c1-8(3-2-5)11(9,10)4(6)7/h4H,2-3H2,1H3
InChIKeyVPJHLSCFWVXCLP-UHFFFAOYSA-N
XLogP0.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.08
LogP ≤ 50.87
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 N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide (CID 80669435) is N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide is CN(CCBr)S(=O)(=O)C(F)F.
What is the InChIKey of N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide?
The InChIKey is VPJHLSCFWVXCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrF2NO2S/c1-8(3-2-5)11(9,10)4(6)7/h4H,2-3H2,1H3.
What are the key properties of N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide?
N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide has a molecular weight of 252.08 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-1,1-difluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 80669435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).