4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid

C12H14BrFO2 — CID 117466926

IUPAC4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid
SMILESCCc1cc(CCCC(=O)O)cc(Br)c1F
InChIInChI=1S/C12H14BrFO2/c1-2-9-6-8(4-3-5-11(15)16)7-10(13)12(9)14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyFUJNNNUBIWUTJN-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.56
Rot. Bonds5

About 4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid

4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid (PubChem CID 117466926) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid
PubChem CID117466926
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid
SMILESCCc1cc(CCCC(=O)O)cc(Br)c1F
InChIInChI=1S/C12H14BrFO2/c1-2-9-6-8(4-3-5-11(15)16)7-10(13)12(9)14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyFUJNNNUBIWUTJN-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid
CID 117439547
3-(3-bromo-5-ethyl-4-fluorophenyl)propan-1-amine
CID 117404097
3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid
CID 117466920
4-(3-bromo-2-fluoro-5-propan-2-ylphenyl)butanoic acid
CID 117488099
3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
CID 84710392
4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid
CID 117435012
3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 117466931
1-(3-bromo-5-ethyl-4-fluorophenyl)ethanone
CID 117363982
4-(3-bromo-2-fluorophenyl)butanoic acid
CID 83735555
4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
CID 117475596
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid?
The IUPAC name of 4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid (CID 117466926) is 4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid.
What is the SMILES notation for 4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid?
The canonical SMILES for 4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid is CCc1cc(CCCC(=O)O)cc(Br)c1F.
What is the InChIKey of 4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid?
The InChIKey is FUJNNNUBIWUTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-2-9-6-8(4-3-5-11(15)16)7-10(13)12(9)14/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid?
4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid has a molecular weight of 289.14 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-ethyl-4-fluorophenyl)butanoic acid is sourced from PubChem (CID 117466926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).