methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate

C9H7Br2FO2 — CID 86722851

IUPACmethyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1CBr
InChIInChI=1S/C9H7Br2FO2/c1-14-9(13)6-3-8(12)7(11)2-5(6)4-10/h2-3H,4H2,1H3
InChIKeyRIHSXWWSNRLBDS-UHFFFAOYSA-N
MW325.96 g/mol
LogP3.27
Rot. Bonds2

About methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate

methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate (PubChem CID 86722851) has the molecular formula C9H7Br2FO2 and a molecular weight of 325.96 g/mol. Its IUPAC name is methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate
PubChem CID86722851
Molecular FormulaC9H7Br2FO2
Molecular Weight325.96 g/mol
Exact Mass323.88
IUPAC Namemethyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1CBr
InChIInChI=1S/C9H7Br2FO2/c1-14-9(13)6-3-8(12)7(11)2-5(6)4-10/h2-3H,4H2,1H3
InChIKeyRIHSXWWSNRLBDS-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.96
LogP ≤ 53.27
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 methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate?
The IUPAC name of methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate (CID 86722851) is methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate.
What is the SMILES notation for methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate?
The canonical SMILES for methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate is COC(=O)c1cc(F)c(Br)cc1CBr.
What is the InChIKey of methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate?
The InChIKey is RIHSXWWSNRLBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2FO2/c1-14-9(13)6-3-8(12)7(11)2-5(6)4-10/h2-3H,4H2,1H3.
What are the key properties of methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate?
methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate has a molecular weight of 325.96 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate is sourced from PubChem (CID 86722851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).