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

C6H12BrF2NO2S — CID 80673523

IUPACN-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide
SMILESCCCN(CCBr)S(=O)(=O)C(F)F
InChIInChI=1S/C6H12BrF2NO2S/c1-2-4-10(5-3-7)13(11,12)6(8)9/h6H,2-5H2,1H3
InChIKeyLKUBEGLDICERDK-UHFFFAOYSA-N
MW280.13 g/mol
LogP1.65
Rot. Bonds6

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

N-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide (PubChem CID 80673523) has the molecular formula C6H12BrF2NO2S and a molecular weight of 280.13 g/mol. Its IUPAC name is N-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide
PubChem CID80673523
Molecular FormulaC6H12BrF2NO2S
Molecular Weight280.13 g/mol
Exact Mass278.97
IUPAC NameN-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide
SMILESCCCN(CCBr)S(=O)(=O)C(F)F
InChIInChI=1S/C6H12BrF2NO2S/c1-2-4-10(5-3-7)13(11,12)6(8)9/h6H,2-5H2,1H3
InChIKeyLKUBEGLDICERDK-UHFFFAOYSA-N
XLogP1.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide (CID 80673523) is N-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide is CCCN(CCBr)S(=O)(=O)C(F)F.
What is the InChIKey of N-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide?
The InChIKey is LKUBEGLDICERDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrF2NO2S/c1-2-4-10(5-3-7)13(11,12)6(8)9/h6H,2-5H2,1H3.
What are the key properties of N-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide?
N-(2-bromoethyl)-1,1-difluoro-N-propylmethanesulfonamide has a molecular weight of 280.13 g/mol, XLogP of 1.65, 6 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-propylmethanesulfonamide is sourced from PubChem (CID 80673523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).