2-(5-bromo-2,3-difluorophenyl)propanoic acid

C9H7BrF2O2 — CID 84807513

IUPAC2-(5-bromo-2,3-difluorophenyl)propanoic acid
SMILESCC(C(=O)O)c1cc(Br)cc(F)c1F
InChIInChI=1S/C9H7BrF2O2/c1-4(9(13)14)6-2-5(10)3-7(11)8(6)12/h2-4H,1H3,(H,13,14)
InChIKeyJJVKHOGGMVNINB-UHFFFAOYSA-N
MW265.05 g/mol
LogP2.92
Rot. Bonds2

About 2-(5-bromo-2,3-difluorophenyl)propanoic acid

2-(5-bromo-2,3-difluorophenyl)propanoic acid (PubChem CID 84807513) has the molecular formula C9H7BrF2O2 and a molecular weight of 265.05 g/mol. Its IUPAC name is 2-(5-bromo-2,3-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2,3-difluorophenyl)propanoic acid
PubChem CID84807513
Molecular FormulaC9H7BrF2O2
Molecular Weight265.05 g/mol
Exact Mass263.96
IUPAC Name2-(5-bromo-2,3-difluorophenyl)propanoic acid
SMILESCC(C(=O)O)c1cc(Br)cc(F)c1F
InChIInChI=1S/C9H7BrF2O2/c1-4(9(13)14)6-2-5(10)3-7(11)8(6)12/h2-4H,1H3,(H,13,14)
InChIKeyJJVKHOGGMVNINB-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(5-bromo-2,3-difluorophenyl)acetic acid
CID 84807691
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
2-(3-bromo-5-ethyl-2-fluorophenyl)propanoic acid
CID 117439532
2-(2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117317414
2-(3-bromo-5-fluoro-2,4-dihydroxyphenyl)propanoic acid
CID 84811488
2-(3-bromo-2-fluorophenyl)propanoic acid
CID 83723745
2-(5-bromo-2-fluoro-3-methylphenyl)-2-hydroxyacetic acid
CID 83403424
2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid
CID 117336105
2-(2,5-dichloro-3-fluorophenyl)propanoic acid
CID 117345921
(2S)-2-(2,5-difluorophenyl)propanoic acid
CID 93182242
2-(2,5-difluoro-4-hydroxyphenyl)propanoic acid
CID 117290622
2-(3,5-dibromo-2-fluorophenyl)-2-hydroxyacetic acid
CID 171008427

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-difluorophenyl)propanoic acid?
The IUPAC name of 2-(5-bromo-2,3-difluorophenyl)propanoic acid (CID 84807513) is 2-(5-bromo-2,3-difluorophenyl)propanoic acid.
What is the SMILES notation for 2-(5-bromo-2,3-difluorophenyl)propanoic acid?
The canonical SMILES for 2-(5-bromo-2,3-difluorophenyl)propanoic acid is CC(C(=O)O)c1cc(Br)cc(F)c1F.
What is the InChIKey of 2-(5-bromo-2,3-difluorophenyl)propanoic acid?
The InChIKey is JJVKHOGGMVNINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O2/c1-4(9(13)14)6-2-5(10)3-7(11)8(6)12/h2-4H,1H3,(H,13,14).
What are the key properties of 2-(5-bromo-2,3-difluorophenyl)propanoic acid?
2-(5-bromo-2,3-difluorophenyl)propanoic acid has a molecular weight of 265.05 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-difluorophenyl)propanoic acid is sourced from PubChem (CID 84807513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).