methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate

C11H6BrF3O2S — CID 169496676

IUPACmethyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)ccc(C(F)(F)F)c2s1
InChIInChI=1S/C11H6BrF3O2S/c1-17-10(16)8-4-5-7(12)3-2-6(9(5)18-8)11(13,14)15/h2-4H,1H3
InChIKeyFVYQKKMOWDKGIK-UHFFFAOYSA-N
MW339.13 g/mol
LogP4.47
Rot. Bonds1

About methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate

methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate (PubChem CID 169496676) has the molecular formula C11H6BrF3O2S and a molecular weight of 339.13 g/mol. Its IUPAC name is methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
PubChem CID169496676
Molecular FormulaC11H6BrF3O2S
Molecular Weight339.13 g/mol
Exact Mass337.92
IUPAC Namemethyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)ccc(C(F)(F)F)c2s1
InChIInChI=1S/C11H6BrF3O2S/c1-17-10(16)8-4-5-7(12)3-2-6(9(5)18-8)11(13,14)15/h2-4H,1H3
InChIKeyFVYQKKMOWDKGIK-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-bromo-7-methoxy-1-benzothiophene-2-carboxylate
CID 121413713
methyl 4,6-dibromoselenopheno[3,4-b]thiophene-2-carboxylate
CID 70874095
methyl 4-bromo-7-chlorothieno[2,3-c]pyridine-2-carboxylate
CID 58622488
methyl 3,7-bis(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 171030509
methyl 3-bromothieno[2,3-b]thiophene-5-carboxylate
CID 133061638
4-bromo-7-fluoro-1-benzothiophene-2-carboxylic acid
CID 22474090
methyl 6-oxo-4-(trifluoromethyl)-7H-thieno[2,3-b]pyridine-2-carboxylate
CID 2324443
methyl 7-bromo-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylate
CID 154671471
tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate
CID 178140913
methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate
CID 58629737
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate (CID 169496676) is methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(Br)ccc(C(F)(F)F)c2s1.
What is the InChIKey of methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is FVYQKKMOWDKGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3O2S/c1-17-10(16)8-4-5-7(12)3-2-6(9(5)18-8)11(13,14)15/h2-4H,1H3.
What are the key properties of methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 339.13 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-7-(trifluoromethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 169496676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).