ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate

C13H10BrF3O2S — CID 155577528

IUPACethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(C(F)(F)F)c2c1CBr
InChIInChI=1S/C13H10BrF3O2S/c1-2-19-12(18)11-7(6-14)10-8(13(15,16)17)4-3-5-9(10)20-11/h3-5H,2,6H2,1H3
InChIKeyHRZSCVXNZLOGNY-UHFFFAOYSA-N
MW367.19 g/mol
LogP4.99
Rot. Bonds3

About ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate

ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate (PubChem CID 155577528) has the molecular formula C13H10BrF3O2S and a molecular weight of 367.19 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
PubChem CID155577528
Molecular FormulaC13H10BrF3O2S
Molecular Weight367.19 g/mol
Exact Mass365.95
IUPAC Nameethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(C(F)(F)F)c2c1CBr
InChIInChI=1S/C13H10BrF3O2S/c1-2-19-12(18)11-7(6-14)10-8(13(15,16)17)4-3-5-9(10)20-11/h3-5H,2,6H2,1H3
InChIKeyHRZSCVXNZLOGNY-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 152677428
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate
CID 131377230
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
CID 155577564
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053
ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 51063894
ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate
CID 155577537
ethyl 2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 71777331
ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate
CID 150691192
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062105
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate (CID 155577528) is ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(C(F)(F)F)c2c1CBr.
What is the InChIKey of ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is HRZSCVXNZLOGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O2S/c1-2-19-12(18)11-7(6-14)10-8(13(15,16)17)4-3-5-9(10)20-11/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate?
ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 367.19 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).