ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate

C8H6BrF3O2S — CID 119054214

IUPACethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Br)sc1C(F)(F)F
InChIInChI=1S/C8H6BrF3O2S/c1-2-14-7(13)4-3-5(9)15-6(4)8(10,11)12/h3H,2H2,1H3
InChIKeyUPZSOIXZRHNQGA-UHFFFAOYSA-N
MW303.10 g/mol
LogP3.71
Rot. Bonds2

About ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate

ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate (PubChem CID 119054214) has the molecular formula C8H6BrF3O2S and a molecular weight of 303.10 g/mol. Its IUPAC name is ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate
PubChem CID119054214
Molecular FormulaC8H6BrF3O2S
Molecular Weight303.10 g/mol
Exact Mass301.92
IUPAC Nameethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Br)sc1C(F)(F)F
InChIInChI=1S/C8H6BrF3O2S/c1-2-14-7(13)4-3-5(9)15-6(4)8(10,11)12/h3H,2H2,1H3
InChIKeyUPZSOIXZRHNQGA-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate
CID 10831073
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
ethyl 5-acetyl-2-(trifluoromethyl)furan-3-carboxylate
CID 133054703
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537
ethyl 5-bromothieno[2,3-b]thiophene-2-carboxylate
CID 133055284
ethyl 5-bromo-3-formylthiophene-2-carboxylate
CID 167407697
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate (CID 119054214) is ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate is CCOC(=O)c1cc(Br)sc1C(F)(F)F.
What is the InChIKey of ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate?
The InChIKey is UPZSOIXZRHNQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O2S/c1-2-14-7(13)4-3-5(9)15-6(4)8(10,11)12/h3H,2H2,1H3.
What are the key properties of ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate?
ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate has a molecular weight of 303.10 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate is sourced from PubChem (CID 119054214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).