4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid

C10H9BrClFO2 — CID 117476279

IUPAC4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid
SMILESO=C(O)CCCc1ccc(Cl)c(F)c1Br
InChIInChI=1S/C10H9BrClFO2/c11-9-6(2-1-3-8(14)15)4-5-7(12)10(9)13/h4-5H,1-3H2,(H,14,15)
InChIKeyNCIBEESOWWTOQY-UHFFFAOYSA-N
MW295.54 g/mol
LogP3.65
Rot. Bonds4

About 4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid

4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid (PubChem CID 117476279) has the molecular formula C10H9BrClFO2 and a molecular weight of 295.54 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid
PubChem CID117476279
Molecular FormulaC10H9BrClFO2
Molecular Weight295.54 g/mol
Exact Mass293.95
IUPAC Name4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid
SMILESO=C(O)CCCc1ccc(Cl)c(F)c1Br
InChIInChI=1S/C10H9BrClFO2/c11-9-6(2-1-3-8(14)15)4-5-7(12)10(9)13/h4-5H,1-3H2,(H,14,15)
InChIKeyNCIBEESOWWTOQY-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid
CID 175171771
4-(4-bromo-2-chloro-3-fluorophenyl)butanoic acid
CID 117476280
3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid
CID 117476290
4-(4-bromo-5-chloro-2-fluorophenyl)butanoic acid
CID 105399208
4-(3-bromo-4-fluoro-2-hydroxyphenyl)butanoic acid
CID 83904447
4-(3-bromo-2-fluorophenyl)butanoic acid
CID 83735555
2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid
CID 117477835
3-(3-bromo-2,4-difluorophenyl)propanoic acid
CID 84807517
3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid
CID 84812174
4-(2,3-difluorophenyl)butanoic acid
CID 59862325
4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
CID 117475596
2-bromo-4-chloro-3-fluorobenzamide
CID 89499969

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid?
The IUPAC name of 4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid (CID 117476279) is 4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid.
What is the SMILES notation for 4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid?
The canonical SMILES for 4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid is O=C(O)CCCc1ccc(Cl)c(F)c1Br.
What is the InChIKey of 4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid?
The InChIKey is NCIBEESOWWTOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClFO2/c11-9-6(2-1-3-8(14)15)4-5-7(12)10(9)13/h4-5H,1-3H2,(H,14,15).
What are the key properties of 4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid?
4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid has a molecular weight of 295.54 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid is sourced from PubChem (CID 117476279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).