2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid

C8H6BrFO4 — CID 117416359

IUPAC2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid
SMILESO=C(O)Cc1c(Br)cc(O)c(O)c1F
InChIInChI=1S/C8H6BrFO4/c9-4-2-5(11)8(14)7(10)3(4)1-6(12)13/h2,11,14H,1H2,(H,12,13)
InChIKeyCGTCURHDRUIAAM-UHFFFAOYSA-N
MW265.03 g/mol
LogP1.63
Rot. Bonds2

About 2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid

2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid (PubChem CID 117416359) has the molecular formula C8H6BrFO4 and a molecular weight of 265.03 g/mol. Its IUPAC name is 2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid
PubChem CID117416359
Molecular FormulaC8H6BrFO4
Molecular Weight265.03 g/mol
Exact Mass263.94
IUPAC Name2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid
SMILESO=C(O)Cc1c(Br)cc(O)c(O)c1F
InChIInChI=1S/C8H6BrFO4/c9-4-2-5(11)8(14)7(10)3(4)1-6(12)13/h2,11,14H,1H2,(H,12,13)
InChIKeyCGTCURHDRUIAAM-UHFFFAOYSA-N
XLogP1.63
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.03
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2,5,6-trifluorophenyl)acetic acid
CID 117111600
2-(5-bromo-4-fluoro-2-hydroxyphenyl)acetic acid
CID 83900317
2-(5-bromo-3-fluoro-2,4-dihydroxyphenyl)acetic acid
CID 84807500
2-(2-bromo-6-chloro-4-fluorophenyl)acetic acid
CID 131624257
2-(6-bromo-2-fluoro-3-iodophenyl)acetic acid
CID 131621169
2-(3-chloro-2,4-difluoro-6-hydroxyphenyl)acetic acid
CID 84788764
4,5-dibromo-3-fluorobenzene-1,2-diol
CID 142181565
2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid
CID 4562803
2-(3,5-dibromo-2,4-difluorophenyl)acetic acid
CID 121227978
2-(3,5-dibromo-2-fluorophenyl)acetic acid
CID 2773982
2-(4-bromo-5-cyano-2-hydroxyphenyl)acetic acid
CID 118804843
2-(3-amino-2,6-difluorophenyl)acetic acid
CID 18405488

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid?
The IUPAC name of 2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid (CID 117416359) is 2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid?
The canonical SMILES for 2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid is O=C(O)Cc1c(Br)cc(O)c(O)c1F.
What is the InChIKey of 2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid?
The InChIKey is CGTCURHDRUIAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO4/c9-4-2-5(11)8(14)7(10)3(4)1-6(12)13/h2,11,14H,1H2,(H,12,13).
What are the key properties of 2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid?
2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid has a molecular weight of 265.03 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid is sourced from PubChem (CID 117416359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).