benzyl 2-(2-bromo-6-fluorophenoxy)acetate

C15H12BrFO3 — CID 53484647

IUPACbenzyl 2-(2-bromo-6-fluorophenoxy)acetate
SMILESO=C(COc1c(F)cccc1Br)OCc1ccccc1
InChIInChI=1S/C15H12BrFO3/c16-12-7-4-8-13(17)15(12)20-10-14(18)19-9-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeySXSZZNTVBKFSNH-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.71
Rot. Bonds5

About benzyl 2-(2-bromo-6-fluorophenoxy)acetate

benzyl 2-(2-bromo-6-fluorophenoxy)acetate (PubChem CID 53484647) has the molecular formula C15H12BrFO3 and a molecular weight of 339.16 g/mol. Its IUPAC name is benzyl 2-(2-bromo-6-fluorophenoxy)acetate.

Molecular Properties

Compound Namebenzyl 2-(2-bromo-6-fluorophenoxy)acetate
PubChem CID53484647
Molecular FormulaC15H12BrFO3
Molecular Weight339.16 g/mol
Exact Mass338.00
IUPAC Namebenzyl 2-(2-bromo-6-fluorophenoxy)acetate
SMILESO=C(COc1c(F)cccc1Br)OCc1ccccc1
InChIInChI=1S/C15H12BrFO3/c16-12-7-4-8-13(17)15(12)20-10-14(18)19-9-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeySXSZZNTVBKFSNH-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
benzyl 2-(3-fluoro-4-nitrophenoxy)acetate
CID 118213600
benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate
CID 134127156
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-(4-iodophenoxy)acetate
CID 70249415
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
benzyl piperidine-1-carboxylate;1-bromo-2-fluorobenzene
CID 143436152
dibenzyl 4-oxoheptanedioate
CID 14639376
[4-[[2-(2-fluorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-fluorophenyl)acetate
CID 23737434
(2-oxo-2-phenylmethoxyethyl) 2-methoxyacetate
CID 20645227
benzyl 2-aminoacetate
CID 122130027
benzyl 2,3-difluorobenzoate
CID 62867579

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-bromo-6-fluorophenoxy)acetate?
The IUPAC name of benzyl 2-(2-bromo-6-fluorophenoxy)acetate (CID 53484647) is benzyl 2-(2-bromo-6-fluorophenoxy)acetate.
What is the SMILES notation for benzyl 2-(2-bromo-6-fluorophenoxy)acetate?
The canonical SMILES for benzyl 2-(2-bromo-6-fluorophenoxy)acetate is O=C(COc1c(F)cccc1Br)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-bromo-6-fluorophenoxy)acetate?
The InChIKey is SXSZZNTVBKFSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3/c16-12-7-4-8-13(17)15(12)20-10-14(18)19-9-11-5-2-1-3-6-11/h1-8H,9-10H2.
What are the key properties of benzyl 2-(2-bromo-6-fluorophenoxy)acetate?
benzyl 2-(2-bromo-6-fluorophenoxy)acetate has a molecular weight of 339.16 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-bromo-6-fluorophenoxy)acetate is sourced from PubChem (CID 53484647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).