ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate

C12H13BrF2O4 — CID 62397967

IUPACethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H13BrF2O4/c1-3-19-11(17)12(14,15)10(16)8-6-7(13)4-5-9(8)18-2/h4-6,10,16H,3H2,1-2H3
InChIKeyXBAXFUZIQSWVOJ-UHFFFAOYSA-N
MW339.13 g/mol
LogP2.69
Rot. Bonds5

About ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate

ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate (PubChem CID 62397967) has the molecular formula C12H13BrF2O4 and a molecular weight of 339.13 g/mol. Its IUPAC name is ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
PubChem CID62397967
Molecular FormulaC12H13BrF2O4
Molecular Weight339.13 g/mol
Exact Mass338.00
IUPAC Nameethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H13BrF2O4/c1-3-19-11(17)12(14,15)10(16)8-6-7(13)4-5-9(8)18-2/h4-6,10,16H,3H2,1-2H3
InChIKeyXBAXFUZIQSWVOJ-UHFFFAOYSA-N
XLogP2.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879
1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethanol
CID 61101686
ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
CID 102076818
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
CID 55071982
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate
CID 171250660
ethyl 3-(2,5-dimethylphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62398379
ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate
CID 66204297
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171251366
ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate
CID 90098604
ethyl 3-(2-chloro-6-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 104818468
ethyl 2-[2-amino-2-(5-bromo-2-methoxyphenyl)ethoxy]acetate
CID 61327800

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate (CID 62397967) is ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate is CCOC(=O)C(F)(F)C(O)c1cc(Br)ccc1OC.
What is the InChIKey of ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is XBAXFUZIQSWVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O4/c1-3-19-11(17)12(14,15)10(16)8-6-7(13)4-5-9(8)18-2/h4-6,10,16H,3H2,1-2H3.
What are the key properties of ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate?
ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 339.13 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 62397967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).