4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid

C11H12BrFO2 — CID 117439547

IUPAC4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid
SMILESCc1cc(CCCC(=O)O)cc(Br)c1F
InChIInChI=1S/C11H12BrFO2/c1-7-5-8(3-2-4-10(14)15)6-9(12)11(7)13/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyVZZGZULLJPARJE-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.30
Rot. Bonds4

About 4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid

4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid (PubChem CID 117439547) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is 4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid
PubChem CID117439547
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Name4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid
SMILESCc1cc(CCCC(=O)O)cc(Br)c1F
InChIInChI=1S/C11H12BrFO2/c1-7-5-8(3-2-4-10(14)15)6-9(12)11(7)13/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyVZZGZULLJPARJE-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
CID 84710392
4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid
CID 117466926
4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid
CID 117435012
3-(3-bromo-4-fluoro-5-methylphenyl)-2-methylpropanoic acid
CID 84714116
4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid
CID 117297452
3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 117466931
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788
4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid
CID 117488099
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
4-[6-(3-carboxypropyl)-5-methyl-3-pyridinyl]butanoic acid
CID 70628772

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid?
The IUPAC name of 4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid (CID 117439547) is 4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid.
What is the SMILES notation for 4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid?
The canonical SMILES for 4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid is Cc1cc(CCCC(=O)O)cc(Br)c1F.
What is the InChIKey of 4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid?
The InChIKey is VZZGZULLJPARJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-7-5-8(3-2-4-10(14)15)6-9(12)11(7)13/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid?
4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid has a molecular weight of 275.12 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid is sourced from PubChem (CID 117439547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).