ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate

C11H12BrFO3 — CID 155580080

IUPACethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate
SMILESCCOC(=O)CCc1c(O)ccc(F)c1Br
InChIInChI=1S/C11H12BrFO3/c1-2-16-10(15)6-3-7-9(14)5-4-8(13)11(7)12/h4-5,14H,2-3,6H2,1H3
InChIKeyLLBXJANJTILYLB-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.79
Rot. Bonds4

About ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate

ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate (PubChem CID 155580080) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate
PubChem CID155580080
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Nameethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate
SMILESCCOC(=O)CCc1c(O)ccc(F)c1Br
InChIInChI=1S/C11H12BrFO3/c1-2-16-10(15)6-3-7-9(14)5-4-8(13)11(7)12/h4-5,14H,2-3,6H2,1H3
InChIKeyLLBXJANJTILYLB-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-bromo-3-fluoro-6-hydroxyphenyl)acetate
CID 134631915
2-(3-aminopropyl)-3-bromo-4-fluorophenol
CID 83900223
ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
ethyl 2-[2-bromo-6-(bromomethyl)-3-fluorophenyl]acetate
CID 171004405
ethyl 2-bromo-6-fluoro-3-hydroxybenzoate
CID 130800843
ethyl 3-(5-amino-2-hydroxyphenyl)propanoate
CID 3847295
ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472
ethyl 2-(2-bromo-3-fluoro-6-nitrophenyl)acetate
CID 134631916
ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate
CID 15890569
ethyl 2-(2-amino-6-bromo-3-fluorophenyl)acetate
CID 171019947
ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate
CID 131266769
ethyl 3-[5-fluoro-4-hydroxy-2-(3-methylbutyl)phenyl]propanoate
CID 90418160

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate?
The IUPAC name of ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate (CID 155580080) is ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate is CCOC(=O)CCc1c(O)ccc(F)c1Br.
What is the InChIKey of ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate?
The InChIKey is LLBXJANJTILYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-2-16-10(15)6-3-7-9(14)5-4-8(13)11(7)12/h4-5,14H,2-3,6H2,1H3.
What are the key properties of ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate?
ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate has a molecular weight of 291.12 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate is sourced from PubChem (CID 155580080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).