N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C11H12BrF4NO2S — CID 107492914

IUPACN-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C11H12BrF4NO2S/c1-8-2-3-9(13)6-10(8)20(18,19)17(5-4-12)7-11(14,15)16/h2-3,6H,4-5,7H2,1H3
InChIKeyJHFLOUOWHRYIIA-UHFFFAOYSA-N
MW378.19 g/mol
LogP3.08
Rot. Bonds5

About N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 107492914) has the molecular formula C11H12BrF4NO2S and a molecular weight of 378.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID107492914
Molecular FormulaC11H12BrF4NO2S
Molecular Weight378.19 g/mol
Exact Mass376.97
IUPAC NameN-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C11H12BrF4NO2S/c1-8-2-3-9(13)6-10(8)20(18,19)17(5-4-12)7-11(14,15)16/h2-3,6H,4-5,7H2,1H3
InChIKeyJHFLOUOWHRYIIA-UHFFFAOYSA-N
XLogP3.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 53.08
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-(2-aminoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107493900
2-amino-5-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61106619
2-chloro-N-(2-chloroethyl)-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107493038
N-(2-aminoethyl)-2,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107493948
N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107492988
2-chloro-5-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483813
2-amino-N-ethyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 55006792
N-(2-bromoethyl)-5-fluoro-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 107492981
2-[butyl-(5-fluoro-2-methylphenyl)sulfonylamino]acetamide
CID 47064825
N-(3-aminopropyl)-5-fluoro-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 63287461
5-fluoro-2-methylbenzenesulfonyl bromide
CID 130493596
5-amino-N,2-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60892303

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 107492914) is N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is JHFLOUOWHRYIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF4NO2S/c1-8-2-3-9(13)6-10(8)20(18,19)17(5-4-12)7-11(14,15)16/h2-3,6H,4-5,7H2,1H3.
What are the key properties of N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 378.19 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 107492914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).