methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate

C11H10Br2F2O3 — CID 171019426

IUPACmethyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(Br)cc(OC(F)F)c1CBr
InChIInChI=1S/C11H10Br2F2O3/c1-17-10(16)3-6-2-7(13)4-9(8(6)5-12)18-11(14)15/h2,4,11H,3,5H2,1H3
InChIKeyYCKVWQWYKMSOIP-UHFFFAOYSA-N
MW388.00 g/mol
LogP3.66
Rot. Bonds5

About methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate

methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate (PubChem CID 171019426) has the molecular formula C11H10Br2F2O3 and a molecular weight of 388.00 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate
PubChem CID171019426
Molecular FormulaC11H10Br2F2O3
Molecular Weight388.00 g/mol
Exact Mass385.90
IUPAC Namemethyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(Br)cc(OC(F)F)c1CBr
InChIInChI=1S/C11H10Br2F2O3/c1-17-10(16)3-6-2-7(13)4-9(8(6)5-12)18-11(14)15/h2,4,11H,3,5H2,1H3
InChIKeyYCKVWQWYKMSOIP-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.00
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate
CID 171023295
methyl 2-[2-(bromomethyl)-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171017767
methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate
CID 171017876
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-methylphenyl]acetate
CID 171017182
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171017398
methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017298
ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006287
methyl 2-[2,3-dibromo-6-(difluoromethoxy)phenyl]acetate
CID 134634019
methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171017399
methyl 2-[2-bromo-3-(difluoromethoxy)-6-fluorophenyl]acetate
CID 171010904
methyl 2-[4-bromo-3-(difluoromethoxy)-5-methylphenyl]acetate
CID 171014004
methyl 2-[3-(bromomethyl)-2-(difluoromethyl)-6-iodo-4-pyridinyl]acetate
CID 133100621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate (CID 171019426) is methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate is COC(=O)Cc1cc(Br)cc(OC(F)F)c1CBr.
What is the InChIKey of methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate?
The InChIKey is YCKVWQWYKMSOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2F2O3/c1-17-10(16)3-6-2-7(13)4-9(8(6)5-12)18-11(14)15/h2,4,11H,3,5H2,1H3.
What are the key properties of methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate?
methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate has a molecular weight of 388.00 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 171019426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).