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

C8H7BrF2O3S — CID 166436343

IUPACmethyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OCC(F)F
InChIInChI=1S/C8H7BrF2O3S/c1-13-8(12)7-6(4(9)3-15-7)14-2-5(10)11/h3,5H,2H2,1H3
InChIKeyHYLOWGZCLWVPHU-UHFFFAOYSA-N
MW301.11 g/mol
LogP2.94
Rot. Bonds4

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

methyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate (PubChem CID 166436343) has the molecular formula C8H7BrF2O3S and a molecular weight of 301.11 g/mol. Its IUPAC name is methyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate
PubChem CID166436343
Molecular FormulaC8H7BrF2O3S
Molecular Weight301.11 g/mol
Exact Mass299.93
IUPAC Namemethyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OCC(F)F
InChIInChI=1S/C8H7BrF2O3S/c1-13-8(12)7-6(4(9)3-15-7)14-2-5(10)11/h3,5H,2H2,1H3
InChIKeyHYLOWGZCLWVPHU-UHFFFAOYSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate (CID 166436343) is methyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate is COC(=O)c1scc(Br)c1OCC(F)F.
What is the InChIKey of methyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate?
The InChIKey is HYLOWGZCLWVPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2O3S/c1-13-8(12)7-6(4(9)3-15-7)14-2-5(10)11/h3,5H,2H2,1H3.
What are the key properties of methyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate?
methyl 4-bromo-3-(2,2-difluoroethoxy)thiophene-2-carboxylate has a molecular weight of 301.11 g/mol, XLogP of 2.94, 4 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-difluoroethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 166436343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).