methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate

C9H5Br2F3O3 — CID 18925647

IUPACmethyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(Br)cc1Br
InChIInChI=1S/C9H5Br2F3O3/c1-16-8(15)4-2-7(17-9(12,13)14)6(11)3-5(4)10/h2-3H,1H3
InChIKeyGNLUCPZNGBTKOX-UHFFFAOYSA-N
MW377.94 g/mol
LogP3.90
Rot. Bonds2

About methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate

methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate (PubChem CID 18925647) has the molecular formula C9H5Br2F3O3 and a molecular weight of 377.94 g/mol. Its IUPAC name is methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
PubChem CID18925647
Molecular FormulaC9H5Br2F3O3
Molecular Weight377.94 g/mol
Exact Mass375.86
IUPAC Namemethyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(Br)cc1Br
InChIInChI=1S/C9H5Br2F3O3/c1-16-8(15)4-2-7(17-9(12,13)14)6(11)3-5(4)10/h2-3H,1H3
InChIKeyGNLUCPZNGBTKOX-UHFFFAOYSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate (CID 18925647) is methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate is COC(=O)c1cc(OC(F)(F)F)c(Br)cc1Br.
What is the InChIKey of methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate?
The InChIKey is GNLUCPZNGBTKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2F3O3/c1-16-8(15)4-2-7(17-9(12,13)14)6(11)3-5(4)10/h2-3H,1H3.
What are the key properties of methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate?
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate has a molecular weight of 377.94 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 18925647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).