methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate

C13H8F4O2S — CID 90346513

IUPACmethyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESC=Cc1c(C(=O)OC)sc2cc(C(F)(F)F)c(F)cc12
InChIInChI=1S/C13H8F4O2S/c1-3-6-7-4-9(14)8(13(15,16)17)5-10(7)20-11(6)12(18)19-2/h3-5H,1H2,2H3
InChIKeyIKIHTEOYSPINIM-UHFFFAOYSA-N
MW304.26 g/mol
LogP4.49
Rot. Bonds2

About methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate

methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate (PubChem CID 90346513) has the molecular formula C13H8F4O2S and a molecular weight of 304.26 g/mol. Its IUPAC name is methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate
PubChem CID90346513
Molecular FormulaC13H8F4O2S
Molecular Weight304.26 g/mol
Exact Mass304.02
IUPAC Namemethyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESC=Cc1c(C(=O)OC)sc2cc(C(F)(F)F)c(F)cc12
InChIInChI=1S/C13H8F4O2S/c1-3-6-7-4-9(14)8(13(15,16)17)5-10(7)20-11(6)12(18)19-2/h3-5H,1H2,2H3
InChIKeyIKIHTEOYSPINIM-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate (CID 90346513) is methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate is C=Cc1c(C(=O)OC)sc2cc(C(F)(F)F)c(F)cc12.
What is the InChIKey of methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is IKIHTEOYSPINIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4O2S/c1-3-6-7-4-9(14)8(13(15,16)17)5-10(7)20-11(6)12(18)19-2/h3-5H,1H2,2H3.
What are the key properties of methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 304.26 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethenyl-5-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 90346513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).