2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate

C8H13F4NO4S — CID 90141087

IUPAC2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F4NO4S/c1-3-7(2,9)6(14)17-5-4-13-18(15,16)8(10,11)12/h13H,3-5H2,1-2H3
InChIKeyKRHLHZYXULNHOU-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.11
Rot. Bonds6

About 2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate

2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate (PubChem CID 90141087) has the molecular formula C8H13F4NO4S and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate
PubChem CID90141087
Molecular FormulaC8H13F4NO4S
Molecular Weight295.25 g/mol
Exact Mass295.05
IUPAC Name2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F4NO4S/c1-3-7(2,9)6(14)17-5-4-13-18(15,16)8(10,11)12/h13H,3-5H2,1-2H3
InChIKeyKRHLHZYXULNHOU-UHFFFAOYSA-N
XLogP1.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-Methyl 3-methyl-2-(trifluoromethylsulfonamido)butanoate
CID 72183441
[(2S)-2-(trifluoromethylsulfonylamino)butyl] acetate
CID 176436283
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)ethyl 2-methylbutanoate
CID 23568284
2-(Trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
CID 58114744
1-(Trifluoromethylsulfonylamino)propan-2-yl 2,2-dimethylbutanoate
CID 58403296
[3-Methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403300
[4,4,4-Trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403301
2-(Trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate
CID 58403304
2-(Trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate
CID 58403306
1-(Trifluoromethylsulfonylamino)butan-2-yl 2,2-dimethylbutanoate
CID 58403310
2-(Trifluoromethylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59211724
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Tricosafluoroundecylsulfonylamino)ethyl 2-methylbutanoate
CID 59940514

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate?
The IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate (CID 90141087) is 2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate.
What is the SMILES notation for 2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate?
The canonical SMILES for 2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate?
The InChIKey is KRHLHZYXULNHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F4NO4S/c1-3-7(2,9)6(14)17-5-4-13-18(15,16)8(10,11)12/h13H,3-5H2,1-2H3.
What are the key properties of 2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate?
2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate has a molecular weight of 295.25 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonylamino)ethyl 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 90141087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).