2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid

C9H8BrFO4 — CID 105426090

IUPAC2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid
SMILESCC(F)(C(=O)O)c1cc(O)c(O)cc1Br
InChIInChI=1S/C9H8BrFO4/c1-9(11,8(14)15)4-2-6(12)7(13)3-5(4)10/h2-3,12-13H,1H3,(H,14,15)
InChIKeyVNEHNOZLBHRHAZ-UHFFFAOYSA-N
MW279.06 g/mol
LogP2.13
Rot. Bonds2

About 2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid

2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid (PubChem CID 105426090) has the molecular formula C9H8BrFO4 and a molecular weight of 279.06 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid
PubChem CID105426090
Molecular FormulaC9H8BrFO4
Molecular Weight279.06 g/mol
Exact Mass277.96
IUPAC Name2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid
SMILESCC(F)(C(=O)O)c1cc(O)c(O)cc1Br
InChIInChI=1S/C9H8BrFO4/c1-9(11,8(14)15)4-2-6(12)7(13)3-5(4)10/h2-3,12-13H,1H3,(H,14,15)
InChIKeyVNEHNOZLBHRHAZ-UHFFFAOYSA-N
XLogP2.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.06
LogP ≤ 52.13
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-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid
CID 105426089
2-bromo-5-(trifluoromethyl)benzene-1,4-diol
CID 84708932
5-bromo-2,4-bis(trifluoromethyl)phenol
CID 119013784
2-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-fluoropropanoic acid
CID 105426079
2-fluoro-2-(4-hydroxy-2-methylphenyl)propanoic acid
CID 105426286
2-(2,5-dimethylphenyl)-2-fluoropropanoic acid
CID 105425199
2-(3-bromo-4-propan-2-ylphenyl)-2-fluoropropanoic acid
CID 105424940
2-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoic acid
CID 105424799
3,3-difluoro-3-(2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 105487577
1-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]propan-2-one
CID 117478323
4-ethyl-2,5-bis(trifluoromethyl)phenol
CID 135742857
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid
CID 105424271

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid?
The IUPAC name of 2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid (CID 105426090) is 2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid.
What is the SMILES notation for 2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid?
The canonical SMILES for 2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid is CC(F)(C(=O)O)c1cc(O)c(O)cc1Br.
What is the InChIKey of 2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid?
The InChIKey is VNEHNOZLBHRHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO4/c1-9(11,8(14)15)4-2-6(12)7(13)3-5(4)10/h2-3,12-13H,1H3,(H,14,15).
What are the key properties of 2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid?
2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid has a molecular weight of 279.06 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid is sourced from PubChem (CID 105426090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).