ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate

C12H13BrF2O5 — CID 67465860

IUPACethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)ccc(OC(F)F)c1OC
InChIInChI=1S/C12H13BrF2O5/c1-3-18-9(16)6-19-10-7(13)4-5-8(11(10)17-2)20-12(14)15/h4-5,12H,3,6H2,1-2H3
InChIKeyXBRGEQSIUCJLGL-UHFFFAOYSA-N
MW355.13 g/mol
LogP3.00
Rot. Bonds7

About ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate

ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate (PubChem CID 67465860) has the molecular formula C12H13BrF2O5 and a molecular weight of 355.13 g/mol. Its IUPAC name is ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate
PubChem CID67465860
Molecular FormulaC12H13BrF2O5
Molecular Weight355.13 g/mol
Exact Mass353.99
IUPAC Nameethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)ccc(OC(F)F)c1OC
InChIInChI=1S/C12H13BrF2O5/c1-3-18-9(16)6-19-10-7(13)4-5-8(11(10)17-2)20-12(14)15/h4-5,12H,3,6H2,1-2H3
InChIKeyXBRGEQSIUCJLGL-UHFFFAOYSA-N
XLogP3.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.13
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-bromo-4-(difluoromethoxy)-3-methoxy-2-propoxybenzene
CID 67463066
ethane;ethyl 2-(2,3,4-trimethoxyphenoxy)acetate
CID 144536056
ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate
CID 171019944
ethyl 2-(4-iodo-2,6-dimethoxyphenoxy)acetate
CID 22485514
methyl 2-[3,6-dibromo-2-(difluoromethoxy)phenyl]acetate
CID 134634806
methyl 2-[2,3-dibromo-6-(difluoromethoxy)phenyl]acetate
CID 134634019
ethyl (3S)-3-amino-3-[2-bromo-6-(difluoromethoxy)phenyl]butanoate
CID 171806212
ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate
CID 87453452
ethyl 2-[5-amino-2-bromo-4-(difluoromethoxy)phenyl]acetate
CID 171019228
ethyl 4-bromo-2-chloro-3-(difluoromethoxy)benzoate
CID 171006653
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate (CID 67465860) is ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate is CCOC(=O)COc1c(Br)ccc(OC(F)F)c1OC.
What is the InChIKey of ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate?
The InChIKey is XBRGEQSIUCJLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O5/c1-3-18-9(16)6-19-10-7(13)4-5-8(11(10)17-2)20-12(14)15/h4-5,12H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate?
ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate has a molecular weight of 355.13 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-3-(difluoromethoxy)-2-methoxyphenoxy]acetate is sourced from PubChem (CID 67465860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).