4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid

C13H16BrFO2 — CID 117488099

IUPAC4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid
SMILESCC(C)c1cc(Br)c(F)c(CCCC(=O)O)c1
InChIInChI=1S/C13H16BrFO2/c1-8(2)10-6-9(4-3-5-12(16)17)13(15)11(14)7-10/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyGNWLQPKJLYWKSL-UHFFFAOYSA-N
MW303.17 g/mol
LogP4.12
Rot. Bonds5

About 4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid

4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid (PubChem CID 117488099) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid
PubChem CID117488099
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid
SMILESCC(C)c1cc(Br)c(F)c(CCCC(=O)O)c1
InChIInChI=1S/C13H16BrFO2/c1-8(2)10-6-9(4-3-5-12(16)17)13(15)11(14)7-10/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyGNWLQPKJLYWKSL-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid
CID 117466926
4-(2-hydroxy-5-propan-2-ylphenyl)butanoic acid
CID 83890595
4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
CID 117475596
4-(3-bromo-2-fluorophenyl)butanoic acid
CID 83735555
4-(5-bromo-4-fluoro-2-hydroxyphenyl)butanoic acid
CID 83904474
4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid
CID 117439547
3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 117466931
4-(4-bromo-2-chloro-3-fluorophenyl)butanoic acid
CID 117476280
3-(5-bromo-2,4-difluoro-3-methoxyphenyl)propanoic acid
CID 117475612
4-(4-bromo-5-chloro-2-fluorophenyl)butanoic acid
CID 105399208
4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid
CID 117476279
3-(2,3-dimethyl-5-propan-2-ylphenyl)propanoic acid
CID 117314538

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid (CID 117488099) is 4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid is CC(C)c1cc(Br)c(F)c(CCCC(=O)O)c1.
What is the InChIKey of 4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid?
The InChIKey is GNWLQPKJLYWKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-8(2)10-6-9(4-3-5-12(16)17)13(15)11(14)7-10/h6-8H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid?
4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid has a molecular weight of 303.17 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 117488099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).