3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid

C12H14BrFO3 — CID 117490391

IUPAC3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid
SMILESCOc1c(F)cc(Br)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H14BrFO3/c1-6(12(15)16)4-8-7(2)9(13)5-10(14)11(8)17-3/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyAANQGEONYFUSNN-UHFFFAOYSA-N
MW305.14 g/mol
LogP3.17
Rot. Bonds4

About 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid

3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid (PubChem CID 117490391) has the molecular formula C12H14BrFO3 and a molecular weight of 305.14 g/mol. Its IUPAC name is 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid
PubChem CID117490391
Molecular FormulaC12H14BrFO3
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Name3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid
SMILESCOc1c(F)cc(Br)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H14BrFO3/c1-6(12(15)16)4-8-7(2)9(13)5-10(14)11(8)17-3/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyAANQGEONYFUSNN-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2-methylpropanoic acid
CID 117475607
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal
CID 117439561
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123
2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84805658
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2-methylpropanoic acid
CID 115112862
3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid
CID 117463133
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 117395369
3-(3-chloro-5-fluoro-2,6-dimethylphenyl)-2-methylpropanoic acid
CID 84802694
3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117400516
3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117492104
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid
CID 84813954

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid (CID 117490391) is 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid is COc1c(F)cc(Br)c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid?
The InChIKey is AANQGEONYFUSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3/c1-6(12(15)16)4-8-7(2)9(13)5-10(14)11(8)17-3/h5-6H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid?
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid has a molecular weight of 305.14 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117490391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).