3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid

C10H9BrClFO2 — CID 117476290

IUPAC3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccc(Cl)c(F)c1Br)C(=O)O
InChIInChI=1S/C10H9BrClFO2/c1-5(10(14)15)4-6-2-3-7(12)9(13)8(6)11/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyYRKORLNWWOQUKV-UHFFFAOYSA-N
MW295.54 g/mol
LogP3.50
Rot. Bonds3

About 3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid

3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid (PubChem CID 117476290) has the molecular formula C10H9BrClFO2 and a molecular weight of 295.54 g/mol. Its IUPAC name is 3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid
PubChem CID117476290
Molecular FormulaC10H9BrClFO2
Molecular Weight295.54 g/mol
Exact Mass293.95
IUPAC Name3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccc(Cl)c(F)c1Br)C(=O)O
InChIInChI=1S/C10H9BrClFO2/c1-5(10(14)15)4-6-2-3-7(12)9(13)8(6)11/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyYRKORLNWWOQUKV-UHFFFAOYSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid
CID 117477835
3-(3-bromo-2,4-difluorophenyl)-2-methylpropanoic acid
CID 84811503
2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid
CID 175171771
4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid
CID 117476279
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
3-(2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307764
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879
3-(3-bromo-2-hydroxy-4-methylphenyl)-2-methylpropanoic acid
CID 84713491
(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 146013512
3-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]-2-methylpropanoic acid
CID 117446921

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid (CID 117476290) is 3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid is CC(Cc1ccc(Cl)c(F)c1Br)C(=O)O.
What is the InChIKey of 3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid?
The InChIKey is YRKORLNWWOQUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClFO2/c1-5(10(14)15)4-6-2-3-7(12)9(13)8(6)11/h2-3,5H,4H2,1H3,(H,14,15).
What are the key properties of 3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid?
3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 295.54 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117476290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).