2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid

C9H7BrClFO2 — CID 117452032

IUPAC2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid
SMILESCC(C(=O)O)c1cc(F)c(Br)c(Cl)c1
InChIInChI=1S/C9H7BrClFO2/c1-4(9(13)14)5-2-6(11)8(10)7(12)3-5/h2-4H,1H3,(H,13,14)
InChIKeyKWORBTKNGCVCGN-UHFFFAOYSA-N
MW281.51 g/mol
LogP3.43
Rot. Bonds2

About 2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid

2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid (PubChem CID 117452032) has the molecular formula C9H7BrClFO2 and a molecular weight of 281.51 g/mol. Its IUPAC name is 2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid
PubChem CID117452032
Molecular FormulaC9H7BrClFO2
Molecular Weight281.51 g/mol
Exact Mass279.93
IUPAC Name2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid
SMILESCC(C(=O)O)c1cc(F)c(Br)c(Cl)c1
InChIInChI=1S/C9H7BrClFO2/c1-4(9(13)14)5-2-6(11)8(10)7(12)3-5/h2-4H,1H3,(H,13,14)
InChIKeyKWORBTKNGCVCGN-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 53.43
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

1-(4-bromo-3-chloro-5-fluorophenyl)ethanol
CID 117386872
2-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773925
2-(3-chloro-4-hydroxy-5-methylphenyl)propanoic acid
CID 84783600
2-(3-chloro-4-propan-2-ylphenyl)propanoic acid
CID 84791168
2-[3-chloro-4-(2,4-difluorophenyl)phenyl]propanoic acid
CID 21406779
2-[4-(2,3-dichlorophenyl)-3-fluorophenyl]propanoic acid
CID 67459388
2-(2,5-dichloro-3-fluorophenyl)propanoic acid
CID 117345921
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
4-bromo-3-chloro-5-fluorobenzamide
CID 130977761
2-(3-bromo-5-fluoro-2,4-dihydroxyphenyl)propanoic acid
CID 84811488
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
2-[4-(3-chlorophenyl)-3-fluorophenyl]propanoic acid
CID 11572691

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid?
The IUPAC name of 2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid (CID 117452032) is 2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid is CC(C(=O)O)c1cc(F)c(Br)c(Cl)c1.
What is the InChIKey of 2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid?
The InChIKey is KWORBTKNGCVCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFO2/c1-4(9(13)14)5-2-6(11)8(10)7(12)3-5/h2-4H,1H3,(H,13,14).
What are the key properties of 2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid?
2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid has a molecular weight of 281.51 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid is sourced from PubChem (CID 117452032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).