3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid

C11H12BrFO4 — CID 117492104

IUPAC3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1c(F)cc(Br)c(CCC(=O)O)c1OC
InChIInChI=1S/C11H12BrFO4/c1-16-10-6(3-4-9(14)15)7(12)5-8(13)11(10)17-2/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyURDOGVVTXZPHQT-UHFFFAOYSA-N
MW307.12 g/mol
LogP2.62
Rot. Bonds5

About 3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid

3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid (PubChem CID 117492104) has the molecular formula C11H12BrFO4 and a molecular weight of 307.12 g/mol. Its IUPAC name is 3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
PubChem CID117492104
Molecular FormulaC11H12BrFO4
Molecular Weight307.12 g/mol
Exact Mass305.99
IUPAC Name3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1c(F)cc(Br)c(CCC(=O)O)c1OC
InChIInChI=1S/C11H12BrFO4/c1-16-10-6(3-4-9(14)15)7(12)5-8(13)11(10)17-2/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyURDOGVVTXZPHQT-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2,4-difluoro-3-methoxyphenyl)propanoic acid
CID 117475612
4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid
CID 117470024
N-[(6-bromo-4-fluoro-2,3-dimethoxyphenyl)methyl]hydroxylamine
CID 117449341
3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
CID 117367256
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanoic acid
CID 84714596
3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 84814002
3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117361952
3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid
CID 117393987
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117490391
3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117362075
3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid
CID 166000122
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid (CID 117492104) is 3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid is COc1c(F)cc(Br)c(CCC(=O)O)c1OC.
What is the InChIKey of 3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid?
The InChIKey is URDOGVVTXZPHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO4/c1-16-10-6(3-4-9(14)15)7(12)5-8(13)11(10)17-2/h5H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid?
3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid has a molecular weight of 307.12 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117492104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).