methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate

C4H5BrF3NO4S — CID 101265293

IUPACmethyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate
SMILESCOC(=O)C(Br)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5BrF3NO4S/c1-13-3(10)2(5)9-14(11,12)4(6,7)8/h2,9H,1H3
InChIKeyRJXQJTXYHYXJBA-UHFFFAOYSA-N
MW300.05 g/mol
LogP0.32
Rot. Bonds3

About methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate

methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate (PubChem CID 101265293) has the molecular formula C4H5BrF3NO4S and a molecular weight of 300.05 g/mol. Its IUPAC name is methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate
PubChem CID101265293
Molecular FormulaC4H5BrF3NO4S
Molecular Weight300.05 g/mol
Exact Mass298.91
IUPAC Namemethyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate
SMILESCOC(=O)C(Br)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5BrF3NO4S/c1-13-3(10)2(5)9-14(11,12)4(6,7)8/h2,9H,1H3
InChIKeyRJXQJTXYHYXJBA-UHFFFAOYSA-N
XLogP0.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.05
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate
CID 102512577
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
N-(1-bromo-2-oxo-2-phenylethyl)-1,1,1-trifluoromethanesulfonamide
CID 154221934
methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate
CID 139604101
methyl 2-(trifluoromethylsulfonyloxy)propanoate
CID 13388929
1,1,1-trifluoro-N-[(2R)-1-hydroxypropan-2-yl]methanesulfonamide
CID 79027896
methyl 3-fluoro-2-hydroxy-3-methylbutanoate
CID 15136874
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate
CID 165125433
dimethyl 2-(2,2,2-trifluoroethoxy)propanedioate
CID 146296842
methyl (2R)-2-amino-3-fluoro-3-methylbutanoate
CID 91978307
methyl 2-fluoro-2-fluorosulfonylacetate
CID 12779300
(2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanamide
CID 22088496

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate?
The IUPAC name of methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate (CID 101265293) is methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate.
What is the SMILES notation for methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate?
The canonical SMILES for methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate is COC(=O)C(Br)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate?
The InChIKey is RJXQJTXYHYXJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrF3NO4S/c1-13-3(10)2(5)9-14(11,12)4(6,7)8/h2,9H,1H3.
What are the key properties of methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate?
methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate has a molecular weight of 300.05 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate is sourced from PubChem (CID 101265293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).