methyl 3-(bromomethyl)-4,5-difluorobenzoate

C9H7BrF2O2 — CID 146371093

IUPACmethyl 3-(bromomethyl)-4,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)c(CBr)c1
InChIInChI=1S/C9H7BrF2O2/c1-14-9(13)5-2-6(4-10)8(12)7(11)3-5/h2-3H,4H2,1H3
InChIKeyFAISLXVNKIUFEG-UHFFFAOYSA-N
MW265.05 g/mol
LogP2.65
Rot. Bonds2

About methyl 3-(bromomethyl)-4,5-difluorobenzoate

methyl 3-(bromomethyl)-4,5-difluorobenzoate (PubChem CID 146371093) has the molecular formula C9H7BrF2O2 and a molecular weight of 265.05 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-4,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-4,5-difluorobenzoate
PubChem CID146371093
Molecular FormulaC9H7BrF2O2
Molecular Weight265.05 g/mol
Exact Mass263.96
IUPAC Namemethyl 3-(bromomethyl)-4,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)c(CBr)c1
InChIInChI=1S/C9H7BrF2O2/c1-14-9(13)5-2-6(4-10)8(12)7(11)3-5/h2-3H,4H2,1H3
InChIKeyFAISLXVNKIUFEG-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
CID 171018123
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
CID 131530370
3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid
CID 171024750
methyl 3,5-difluoro-4-(3-methylbutyl)benzoate
CID 59832902
methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate
CID 23545489
methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate
CID 134646019
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-4,5-difluorobenzoate?
The IUPAC name of methyl 3-(bromomethyl)-4,5-difluorobenzoate (CID 146371093) is methyl 3-(bromomethyl)-4,5-difluorobenzoate.
What is the SMILES notation for methyl 3-(bromomethyl)-4,5-difluorobenzoate?
The canonical SMILES for methyl 3-(bromomethyl)-4,5-difluorobenzoate is COC(=O)c1cc(F)c(F)c(CBr)c1.
What is the InChIKey of methyl 3-(bromomethyl)-4,5-difluorobenzoate?
The InChIKey is FAISLXVNKIUFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O2/c1-14-9(13)5-2-6(4-10)8(12)7(11)3-5/h2-3H,4H2,1H3.
What are the key properties of methyl 3-(bromomethyl)-4,5-difluorobenzoate?
methyl 3-(bromomethyl)-4,5-difluorobenzoate has a molecular weight of 265.05 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-4,5-difluorobenzoate is sourced from PubChem (CID 146371093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).