N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide

C9H18BrF2NO2S — CID 107492755

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide
SMILESCC(C)(C)CS(=O)(=O)N(CCBr)CC(F)F
InChIInChI=1S/C9H18BrF2NO2S/c1-9(2,3)7-16(14,15)13(5-4-10)6-8(11)12/h8H,4-7H2,1-3H3
InChIKeyAQXIWANKDBRCEG-UHFFFAOYSA-N
MW322.22 g/mol
LogP2.32
Rot. Bonds6

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide (PubChem CID 107492755) has the molecular formula C9H18BrF2NO2S and a molecular weight of 322.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide
PubChem CID107492755
Molecular FormulaC9H18BrF2NO2S
Molecular Weight322.22 g/mol
Exact Mass321.02
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide
SMILESCC(C)(C)CS(=O)(=O)N(CCBr)CC(F)F
InChIInChI=1S/C9H18BrF2NO2S/c1-9(2,3)7-16(14,15)13(5-4-10)6-8(11)12/h8H,4-7H2,1-3H3
InChIKeyAQXIWANKDBRCEG-UHFFFAOYSA-N
XLogP2.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 52.32
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)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide (CID 107492755) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide is CC(C)(C)CS(=O)(=O)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide?
The InChIKey is AQXIWANKDBRCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrF2NO2S/c1-9(2,3)7-16(14,15)13(5-4-10)6-8(11)12/h8H,4-7H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide has a molecular weight of 322.22 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2,2-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 107492755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).