methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate

C16H11BrClF3O3 — CID 155146010

IUPACmethyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H11BrClF3O3/c1-23-15(22)10-4-9(5-12(17)6-10)8-24-14-3-2-11(7-13(14)18)16(19,20)21/h2-7H,8H2,1H3
InChIKeyFWGWEOHHTDDILM-UHFFFAOYSA-N
MW423.61 g/mol
LogP5.49
Rot. Bonds4

About methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate

methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate (PubChem CID 155146010) has the molecular formula C16H11BrClF3O3 and a molecular weight of 423.61 g/mol. Its IUPAC name is methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate
PubChem CID155146010
Molecular FormulaC16H11BrClF3O3
Molecular Weight423.61 g/mol
Exact Mass421.95
IUPAC Namemethyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H11BrClF3O3/c1-23-15(22)10-4-9(5-12(17)6-10)8-24-14-3-2-11(7-13(14)18)16(19,20)21/h2-7H,8H2,1H3
InChIKeyFWGWEOHHTDDILM-UHFFFAOYSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.61
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate 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 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate (CID 155146010) is methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate is COC(=O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate?
The InChIKey is FWGWEOHHTDDILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF3O3/c1-23-15(22)10-4-9(5-12(17)6-10)8-24-14-3-2-11(7-13(14)18)16(19,20)21/h2-7H,8H2,1H3.
What are the key properties of methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate?
methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate has a molecular weight of 423.61 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 155146010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).