methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate

C10H9BrF2O3 — CID 177342628

IUPACmethyl 4-(2-bromo-1,1-difluoroethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)CBr)cc1
InChIInChI=1S/C10H9BrF2O3/c1-15-9(14)7-2-4-8(5-3-7)16-10(12,13)6-11/h2-5H,6H2,1H3
InChIKeyCIJQWBHVKCSXJT-UHFFFAOYSA-N
MW295.08 g/mol
LogP2.84
Rot. Bonds4

About methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate

methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate (PubChem CID 177342628) has the molecular formula C10H9BrF2O3 and a molecular weight of 295.08 g/mol. Its IUPAC name is methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-1,1-difluoroethoxy)benzoate
PubChem CID177342628
Molecular FormulaC10H9BrF2O3
Molecular Weight295.08 g/mol
Exact Mass293.97
IUPAC Namemethyl 4-(2-bromo-1,1-difluoroethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)CBr)cc1
InChIInChI=1S/C10H9BrF2O3/c1-15-9(14)7-2-4-8(5-3-7)16-10(12,13)6-11/h2-5H,6H2,1H3
InChIKeyCIJQWBHVKCSXJT-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate
CID 126715703
methyl 4-(amino-fluoro-iodomethoxy)benzoate
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methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237
methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxybenzoate
CID 174723756
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116629348
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 107868078
methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate
CID 65006433

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate?
The IUPAC name of methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate (CID 177342628) is methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate.
What is the SMILES notation for methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate?
The canonical SMILES for methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate is COC(=O)c1ccc(OC(F)(F)CBr)cc1.
What is the InChIKey of methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate?
The InChIKey is CIJQWBHVKCSXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O3/c1-15-9(14)7-2-4-8(5-3-7)16-10(12,13)6-11/h2-5H,6H2,1H3.
What are the key properties of methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate?
methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate has a molecular weight of 295.08 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate is sourced from PubChem (CID 177342628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).