3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid

C10H9BrF2O3 — CID 117475605

IUPAC3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cc(Br)c(O)c(F)c1F)C(=O)O
InChIInChI=1S/C10H9BrF2O3/c1-4(10(15)16)2-5-3-6(11)9(14)8(13)7(5)12/h3-4,14H,2H2,1H3,(H,15,16)
InChIKeyLQPKZDALMPKWRO-UHFFFAOYSA-N
MW295.08 g/mol
LogP2.70
Rot. Bonds3

About 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid

3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid (PubChem CID 117475605) has the molecular formula C10H9BrF2O3 and a molecular weight of 295.08 g/mol. Its IUPAC name is 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
PubChem CID117475605
Molecular FormulaC10H9BrF2O3
Molecular Weight295.08 g/mol
Exact Mass293.97
IUPAC Name3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cc(Br)c(O)c(F)c1F)C(=O)O
InChIInChI=1S/C10H9BrF2O3/c1-4(10(15)16)2-5-3-6(11)9(14)8(13)7(5)12/h3-4,14H,2H2,1H3,(H,15,16)
InChIKeyLQPKZDALMPKWRO-UHFFFAOYSA-N
XLogP2.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 136574243
3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methylpropanoic acid
CID 83903983
3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2-methylpropanoic acid
CID 117475607
2-(5-bromo-3-fluoro-2,4-dihydroxyphenyl)acetic acid
CID 84807500
3-(2-fluoro-5-hydroxy-3-methylphenyl)-2-methylpropanoic acid
CID 117302913
4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
CID 117475596
3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]-2-methylpropanoic acid
CID 117490387
3-(2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307764
3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 167729886
3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117474660
3-(3-bromo-2,4-difluorophenyl)-2-methylpropanoic acid
CID 84811503
3-(3-bromo-5-ethyl-4-fluorophenyl)-2-methylpropanoic acid
CID 117466920

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid (CID 117475605) is 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid is CC(Cc1cc(Br)c(O)c(F)c1F)C(=O)O.
What is the InChIKey of 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid?
The InChIKey is LQPKZDALMPKWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O3/c1-4(10(15)16)2-5-3-6(11)9(14)8(13)7(5)12/h3-4,14H,2H2,1H3,(H,15,16).
What are the key properties of 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid?
3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid has a molecular weight of 295.08 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117475605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).