methyl 4-bromo-2,3,5-trifluorobenzoate

C8H4BrF3O2 — CID 122620788

IUPACmethyl 4-bromo-2,3,5-trifluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)c(F)c1F
InChIInChI=1S/C8H4BrF3O2/c1-14-8(13)3-2-4(10)5(9)7(12)6(3)11/h2H,1H3
InChIKeyCHQARQAIGBCZHG-UHFFFAOYSA-N
MW269.02 g/mol
LogP2.65
Rot. Bonds1

About methyl 4-bromo-2,3,5-trifluorobenzoate

methyl 4-bromo-2,3,5-trifluorobenzoate (PubChem CID 122620788) has the molecular formula C8H4BrF3O2 and a molecular weight of 269.02 g/mol. Its IUPAC name is methyl 4-bromo-2,3,5-trifluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2,3,5-trifluorobenzoate
PubChem CID122620788
Molecular FormulaC8H4BrF3O2
Molecular Weight269.02 g/mol
Exact Mass267.93
IUPAC Namemethyl 4-bromo-2,3,5-trifluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)c(F)c1F
InChIInChI=1S/C8H4BrF3O2/c1-14-8(13)3-2-4(10)5(9)7(12)6(3)11/h2H,1H3
InChIKeyCHQARQAIGBCZHG-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.02
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
CID 169225514
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831
methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate
CID 167501849
methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate
CID 167700409
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate
CID 175282660
methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate
CID 165406435
methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate
CID 156537670
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2,3,5-trifluorobenzoate?
The IUPAC name of methyl 4-bromo-2,3,5-trifluorobenzoate (CID 122620788) is methyl 4-bromo-2,3,5-trifluorobenzoate.
What is the SMILES notation for methyl 4-bromo-2,3,5-trifluorobenzoate?
The canonical SMILES for methyl 4-bromo-2,3,5-trifluorobenzoate is COC(=O)c1cc(F)c(Br)c(F)c1F.
What is the InChIKey of methyl 4-bromo-2,3,5-trifluorobenzoate?
The InChIKey is CHQARQAIGBCZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3O2/c1-14-8(13)3-2-4(10)5(9)7(12)6(3)11/h2H,1H3.
What are the key properties of methyl 4-bromo-2,3,5-trifluorobenzoate?
methyl 4-bromo-2,3,5-trifluorobenzoate has a molecular weight of 269.02 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2,3,5-trifluorobenzoate is sourced from PubChem (CID 122620788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).