methyl 2-bromo-3-chloro-4-fluorobenzoate

C8H5BrClFO2 — CID 131090831

IUPACmethyl 2-bromo-3-chloro-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(Cl)c1Br
InChIInChI=1S/C8H5BrClFO2/c1-13-8(12)4-2-3-5(11)7(10)6(4)9/h2-3H,1H3
InChIKeySPUOFAVHLONYBD-UHFFFAOYSA-N
MW267.48 g/mol
LogP3.03
Rot. Bonds1

About methyl 2-bromo-3-chloro-4-fluorobenzoate

methyl 2-bromo-3-chloro-4-fluorobenzoate (PubChem CID 131090831) has the molecular formula C8H5BrClFO2 and a molecular weight of 267.48 g/mol. Its IUPAC name is methyl 2-bromo-3-chloro-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-chloro-4-fluorobenzoate
PubChem CID131090831
Molecular FormulaC8H5BrClFO2
Molecular Weight267.48 g/mol
Exact Mass265.91
IUPAC Namemethyl 2-bromo-3-chloro-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(Cl)c1Br
InChIInChI=1S/C8H5BrClFO2/c1-13-8(12)4-2-3-5(11)7(10)6(4)9/h2-3H,1H3
InChIKeySPUOFAVHLONYBD-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-chloro-4-fluorobenzoate?
The IUPAC name of methyl 2-bromo-3-chloro-4-fluorobenzoate (CID 131090831) is methyl 2-bromo-3-chloro-4-fluorobenzoate.
What is the SMILES notation for methyl 2-bromo-3-chloro-4-fluorobenzoate?
The canonical SMILES for methyl 2-bromo-3-chloro-4-fluorobenzoate is COC(=O)c1ccc(F)c(Cl)c1Br.
What is the InChIKey of methyl 2-bromo-3-chloro-4-fluorobenzoate?
The InChIKey is SPUOFAVHLONYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFO2/c1-13-8(12)4-2-3-5(11)7(10)6(4)9/h2-3H,1H3.
What are the key properties of methyl 2-bromo-3-chloro-4-fluorobenzoate?
methyl 2-bromo-3-chloro-4-fluorobenzoate has a molecular weight of 267.48 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-chloro-4-fluorobenzoate is sourced from PubChem (CID 131090831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).