methyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate

C8H6BrF3O3S — CID 166436344

IUPACmethyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OCC(F)(F)F
InChIInChI=1S/C8H6BrF3O3S/c1-14-7(13)6-5(4(9)2-16-6)15-3-8(10,11)12/h2H,3H2,1H3
InChIKeyGEVCIWBIOUSACY-UHFFFAOYSA-N
MW319.10 g/mol
LogP3.24
Rot. Bonds3

About methyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate

methyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate (PubChem CID 166436344) has the molecular formula C8H6BrF3O3S and a molecular weight of 319.10 g/mol. Its IUPAC name is methyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate
PubChem CID166436344
Molecular FormulaC8H6BrF3O3S
Molecular Weight319.10 g/mol
Exact Mass317.92
IUPAC Namemethyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OCC(F)(F)F
InChIInChI=1S/C8H6BrF3O3S/c1-14-7(13)6-5(4(9)2-16-6)15-3-8(10,11)12/h2H,3H2,1H3
InChIKeyGEVCIWBIOUSACY-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate (CID 166436344) is methyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate is COC(=O)c1scc(Br)c1OCC(F)(F)F.
What is the InChIKey of methyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate?
The InChIKey is GEVCIWBIOUSACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O3S/c1-14-7(13)6-5(4(9)2-16-6)15-3-8(10,11)12/h2H,3H2,1H3.
What are the key properties of methyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate?
methyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate has a molecular weight of 319.10 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(2,2,2-trifluoroethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 166436344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).