[2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate

C13H10F6O2S — CID 87943581

IUPAC[2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
SMILESCCC1=Cc2ccccc2S1(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F6O2S/c1-2-9-7-8-5-3-4-6-10(8)22(9,13(17,18)19)21-11(20)12(14,15)16/h3-7H,2H2,1H3
InChIKeyGZANYQYIEWMWBL-UHFFFAOYSA-N
MW344.28 g/mol
LogP5.15
Rot. Bonds2

About [2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate

[2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87943581) has the molecular formula C13H10F6O2S and a molecular weight of 344.28 g/mol. Its IUPAC name is [2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
PubChem CID87943581
Molecular FormulaC13H10F6O2S
Molecular Weight344.28 g/mol
Exact Mass344.03
IUPAC Name[2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
SMILESCCC1=Cc2ccccc2S1(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F6O2S/c1-2-9-7-8-5-3-4-6-10(8)22(9,13(17,18)19)21-11(20)12(14,15)16/h3-7H,2H2,1H3
InChIKeyGZANYQYIEWMWBL-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.28
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
CID 87943610
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
[5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943449
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
[methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
CID 160746354
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943798
methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 10922854
[2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87944260
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
(1,1-dioxo-1-benzothiophen-2-yl)methyl N-[(1R)-2-fluoro-2-oxo-1-phenylethyl]carbamate
CID 10785677

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate (CID 87943581) is [2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate is CCC1=Cc2ccccc2S1(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is GZANYQYIEWMWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O2S/c1-2-9-7-8-5-3-4-6-10(8)22(9,13(17,18)19)21-11(20)12(14,15)16/h3-7H,2H2,1H3.
What are the key properties of [2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate?
[2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 344.28 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87943581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).