ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate

C12H14BrFO4 — CID 79366831

IUPACethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H14BrFO4/c1-3-18-12(16)10(14)11(15)7-4-5-9(17-2)8(13)6-7/h4-6,10-11,15H,3H2,1-2H3
InChIKeyRUGLRIBKUQOPSG-UHFFFAOYSA-N
MW321.14 g/mol
LogP2.39
Rot. Bonds5

About ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate

ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate (PubChem CID 79366831) has the molecular formula C12H14BrFO4 and a molecular weight of 321.14 g/mol. Its IUPAC name is ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
PubChem CID79366831
Molecular FormulaC12H14BrFO4
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Nameethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H14BrFO4/c1-3-18-12(16)10(14)11(15)7-4-5-9(17-2)8(13)6-7/h4-6,10-11,15H,3H2,1-2H3
InChIKeyRUGLRIBKUQOPSG-UHFFFAOYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248322
ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate
CID 64540731
ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171867216
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
ethyl (3S)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171246008
ethyl (3R)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171239296
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate (CID 79366831) is ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate is CCOC(=O)C(F)C(O)c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate?
The InChIKey is RUGLRIBKUQOPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO4/c1-3-18-12(16)10(14)11(15)7-4-5-9(17-2)8(13)6-7/h4-6,10-11,15H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate?
ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate has a molecular weight of 321.14 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate is sourced from PubChem (CID 79366831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).