2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide

C7H12BrF3N2O3S — CID 83084055

IUPAC2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CBr
InChIInChI=1S/C7H12BrF3N2O3S/c1-12(2)6(14)3-13(4-7(9,10)11)17(15,16)5-8/h3-5H2,1-2H3
InChIKeyLFKLDNQMCVUNJX-UHFFFAOYSA-N
MW341.15 g/mol
LogP0.62
Rot. Bonds5

About 2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide

2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide (PubChem CID 83084055) has the molecular formula C7H12BrF3N2O3S and a molecular weight of 341.15 g/mol. Its IUPAC name is 2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
PubChem CID83084055
Molecular FormulaC7H12BrF3N2O3S
Molecular Weight341.15 g/mol
Exact Mass339.97
IUPAC Name2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CBr
InChIInChI=1S/C7H12BrF3N2O3S/c1-12(2)6(14)3-13(4-7(9,10)11)17(15,16)5-8/h3-5H2,1-2H3
InChIKeyLFKLDNQMCVUNJX-UHFFFAOYSA-N
XLogP0.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide (CID 83084055) is 2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide is CN(C)C(=O)CN(CC(F)(F)F)S(=O)(=O)CBr.
What is the InChIKey of 2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
The InChIKey is LFKLDNQMCVUNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrF3N2O3S/c1-12(2)6(14)3-13(4-7(9,10)11)17(15,16)5-8/h3-5H2,1-2H3.
What are the key properties of 2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide?
2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide has a molecular weight of 341.15 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromomethylsulfonyl(2,2,2-trifluoroethyl)amino]-N,N-dimethylacetamide is sourced from PubChem (CID 83084055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).