ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate

C11H11F4NO4S — CID 62892305

IUPACethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate
SMILESCCOC(=O)CNc1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F4NO4S/c1-2-20-10(17)6-16-8-4-3-7(12)5-9(8)21(18,19)11(13,14)15/h3-5,16H,2,6H2,1H3
InChIKeyVSVMXXQISZEOKN-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.09
Rot. Bonds5

About ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate

ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate (PubChem CID 62892305) has the molecular formula C11H11F4NO4S and a molecular weight of 329.27 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate
PubChem CID62892305
Molecular FormulaC11H11F4NO4S
Molecular Weight329.27 g/mol
Exact Mass329.03
IUPAC Nameethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate
SMILESCCOC(=O)CNc1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F4NO4S/c1-2-20-10(17)6-16-8-4-3-7(12)5-9(8)21(18,19)11(13,14)15/h3-5,16H,2,6H2,1H3
InChIKeyVSVMXXQISZEOKN-UHFFFAOYSA-N
XLogP2.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethylacetamide
CID 62867932
N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 103462427
ethyl 2-[2-(aminomethyl)-5-fluoroanilino]acetate
CID 91559008
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-N-(2-methylpropyl)acetamide
CID 133284643
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine
CID 62893183
3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol
CID 62868100
4-fluoro-N-prop-2-enyl-2-(trifluoromethylsulfonyl)aniline
CID 62866721
4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 62891619
4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 133284902
ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
CID 60810513
ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate
CID 12586096

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate?
The IUPAC name of ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate (CID 62892305) is ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate?
The canonical SMILES for ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate is CCOC(=O)CNc1ccc(F)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate?
The InChIKey is VSVMXXQISZEOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO4S/c1-2-20-10(17)6-16-8-4-3-7(12)5-9(8)21(18,19)11(13,14)15/h3-5,16H,2,6H2,1H3.
What are the key properties of ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate?
ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate has a molecular weight of 329.27 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate is sourced from PubChem (CID 62892305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).