methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate

C13H8BrF3O3 — CID 170871893

IUPACmethyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(Br)cc2C(F)(F)F)o1
InChIInChI=1S/C13H8BrF3O3/c1-19-12(18)11-5-4-10(20-11)8-3-2-7(14)6-9(8)13(15,16)17/h2-6H,1H3
InChIKeyUWKISHUJGWHTAF-UHFFFAOYSA-N
MW349.10 g/mol
LogP4.51
Rot. Bonds2

About methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate

methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate (PubChem CID 170871893) has the molecular formula C13H8BrF3O3 and a molecular weight of 349.10 g/mol. Its IUPAC name is methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate
PubChem CID170871893
Molecular FormulaC13H8BrF3O3
Molecular Weight349.10 g/mol
Exact Mass347.96
IUPAC Namemethyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(Br)cc2C(F)(F)F)o1
InChIInChI=1S/C13H8BrF3O3/c1-19-12(18)11-5-4-10(20-11)8-3-2-7(14)6-9(8)13(15,16)17/h2-6H,1H3
InChIKeyUWKISHUJGWHTAF-UHFFFAOYSA-N
XLogP4.51
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.10
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-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

Related Compounds

1-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]ethanone
CID 55084047
5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 50882489
methyl 5-(2,4-dibromophenyl)furan-2-carboxylate
CID 95910400
1-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]ethanol
CID 62498917
1-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propan-1-ol
CID 62633836
methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422554
3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid
CID 170872796
methyl 5-(5-fluoro-2-methylphenyl)furan-2-carboxylate
CID 11310857
prop-2-enyl 5-(4-bromo-2-fluorophenyl)furan-2-carboxylate
CID 95910395
methyl 5-(4-amino-2-chlorophenyl)furan-2-carboxylate
CID 7175940
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate (CID 170871893) is methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate is COC(=O)c1ccc(-c2ccc(Br)cc2C(F)(F)F)o1.
What is the InChIKey of methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate?
The InChIKey is UWKISHUJGWHTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3O3/c1-19-12(18)11-5-4-10(20-11)8-3-2-7(14)6-9(8)13(15,16)17/h2-6H,1H3.
What are the key properties of methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate?
methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate has a molecular weight of 349.10 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate is sourced from PubChem (CID 170871893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).