3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid

C11H12BrFO2 — CID 117439529

IUPAC3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(Br)c(F)c1)C(=O)O
InChIInChI=1S/C11H12BrFO2/c1-11(2,10(14)15)6-7-3-4-8(12)9(13)5-7/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyWLYUKUQSXILIMN-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.24
Rot. Bonds3

About 3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid

3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid (PubChem CID 117439529) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid
PubChem CID117439529
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Name3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(Br)c(F)c1)C(=O)O
InChIInChI=1S/C11H12BrFO2/c1-11(2,10(14)15)6-7-3-4-8(12)9(13)5-7/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyWLYUKUQSXILIMN-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid (CID 117439529) is 3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(Br)c(F)c1)C(=O)O.
What is the InChIKey of 3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid?
The InChIKey is WLYUKUQSXILIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-11(2,10(14)15)6-7-3-4-8(12)9(13)5-7/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid?
3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid has a molecular weight of 275.12 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117439529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).