3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid

C11H12BrFO2 — CID 84714116

IUPAC3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid
SMILESCc1cc(CC(C)C(=O)O)cc(Br)c1F
InChIInChI=1S/C11H12BrFO2/c1-6-3-8(4-7(2)11(14)15)5-9(12)10(6)13/h3,5,7H,4H2,1-2H3,(H,14,15)
InChIKeyYIOFVSRQQDAGIT-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.16
Rot. Bonds3

About 3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid

3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid (PubChem CID 84714116) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is 3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid
PubChem CID84714116
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Name3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid
SMILESCc1cc(CC(C)C(=O)O)cc(Br)c1F
InChIInChI=1S/C11H12BrFO2/c1-6-3-8(4-7(2)11(14)15)5-9(12)10(6)13/h3,5,7H,4H2,1-2H3,(H,14,15)
InChIKeyYIOFVSRQQDAGIT-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid
CID 117466920
4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid
CID 117439547
3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
CID 84710392
3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid
CID 117490387
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
3-(2-fluoro-5-hydroxy-3-methylphenyl)-2-methylpropanoic acid
CID 117302913
(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 146013512
3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
CID 87741890
3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid
CID 117463133
3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117475605
3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
CID 171338440

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid (CID 84714116) is 3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid is Cc1cc(CC(C)C(=O)O)cc(Br)c1F.
What is the InChIKey of 3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid?
The InChIKey is YIOFVSRQQDAGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-6-3-8(4-7(2)11(14)15)5-9(12)10(6)13/h3,5,7H,4H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid?
3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid has a molecular weight of 275.12 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 84714116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).