3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate

C9H4Br2F3O2- — CID 151020014

IUPAC3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate
SMILESO=C([O-])c1cc(Br)c(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C9H5Br2F3O2/c10-3-5-6(9(12,13)14)1-4(8(15)16)2-7(5)11/h1-2H,3H2,(H,15,16)/p-1
InChIKeyLXWFFEUPSMBYBS-UHFFFAOYSA-M
MW360.93 g/mol
LogP2.73
Rot. Bonds2

About 3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate

3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate (PubChem CID 151020014) has the molecular formula C9H4Br2F3O2- and a molecular weight of 360.93 g/mol. Its IUPAC name is 3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate
PubChem CID151020014
Molecular FormulaC9H4Br2F3O2-
Molecular Weight360.93 g/mol
Exact Mass358.85
IUPAC Name3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate
SMILESO=C([O-])c1cc(Br)c(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C9H5Br2F3O2/c10-3-5-6(9(12,13)14)1-4(8(15)16)2-7(5)11/h1-2H,3H2,(H,15,16)/p-1
InChIKeyLXWFFEUPSMBYBS-UHFFFAOYSA-M
XLogP2.73
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate?
The IUPAC name of 3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate (CID 151020014) is 3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate?
The canonical SMILES for 3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate is O=C([O-])c1cc(Br)c(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate?
The InChIKey is LXWFFEUPSMBYBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5Br2F3O2/c10-3-5-6(9(12,13)14)1-4(8(15)16)2-7(5)11/h1-2H,3H2,(H,15,16)/p-1.
What are the key properties of 3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate?
3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate has a molecular weight of 360.93 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 151020014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).