ethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate

C10H13F3N2O4S — CID 70318900

IUPACethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate
SMILESCCOC(=O)CC(C)c1cn(S(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O4S/c1-3-19-9(16)4-7(2)8-5-15(6-14-8)20(17,18)10(11,12)13/h5-7H,3-4H2,1-2H3
InChIKeyDLELTXKEPOTXCB-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.64
Rot. Bonds5

About ethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate

ethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate (PubChem CID 70318900) has the molecular formula C10H13F3N2O4S and a molecular weight of 314.29 g/mol. Its IUPAC name is ethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate
PubChem CID70318900
Molecular FormulaC10H13F3N2O4S
Molecular Weight314.29 g/mol
Exact Mass314.05
IUPAC Nameethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate
SMILESCCOC(=O)CC(C)c1cn(S(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O4S/c1-3-19-9(16)4-7(2)8-5-15(6-14-8)20(17,18)10(11,12)13/h5-7H,3-4H2,1-2H3
InChIKeyDLELTXKEPOTXCB-UHFFFAOYSA-N
XLogP1.64
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 126964813
ethyl (3S)-4,4-difluoro-3-hydroxypentanoate
CID 122595250
ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate
CID 132586250
ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate
CID 90439624
ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate
CID 124710098
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl 2-(1-methylimidazol-4-yl)acetate
CID 77134384
ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate
CID 87454036
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
CID 23504088
CID 134899650
CID 134899650
ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
CID 133363383

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate?
The IUPAC name of ethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate (CID 70318900) is ethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate.
What is the SMILES notation for ethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate?
The canonical SMILES for ethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate is CCOC(=O)CC(C)c1cn(S(=O)(=O)C(F)(F)F)cn1.
What is the InChIKey of ethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate?
The InChIKey is DLELTXKEPOTXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S/c1-3-19-9(16)4-7(2)8-5-15(6-14-8)20(17,18)10(11,12)13/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate?
ethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate has a molecular weight of 314.29 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(trifluoromethylsulfonyl)imidazol-4-yl]butanoate is sourced from PubChem (CID 70318900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).