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

C11H12BrFO4 — CID 117492121

IUPAC3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c(Br)cc(F)c(O)c1O
InChIInChI=1S/C11H12BrFO4/c1-11(2,4-7(14)15)8-5(12)3-6(13)9(16)10(8)17/h3,16-17H,4H2,1-2H3,(H,14,15)
InChIKeyBOPPMUGGLWNYRZ-UHFFFAOYSA-N
MW307.12 g/mol
LogP2.75
Rot. Bonds3

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

3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid (PubChem CID 117492121) has the molecular formula C11H12BrFO4 and a molecular weight of 307.12 g/mol. Its IUPAC name is 3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid
PubChem CID117492121
Molecular FormulaC11H12BrFO4
Molecular Weight307.12 g/mol
Exact Mass305.99
IUPAC Name3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c(Br)cc(F)c(O)c1O
InChIInChI=1S/C11H12BrFO4/c1-11(2,4-7(14)15)8-5(12)3-6(13)9(16)10(8)17/h3,16-17H,4H2,1-2H3,(H,14,15)
InChIKeyBOPPMUGGLWNYRZ-UHFFFAOYSA-N
XLogP2.75
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 52.75
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

3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117470099
3-(3,5-difluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117332087
3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
CID 117466848
3-(5-bromo-2-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466908
3-(3-bromo-5-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466917
3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 117423816
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
3-(6-bromo-3-chloro-2-fluorophenyl)-3-methylbutanoic acid
CID 117494264
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid
CID 117466906
3-(3-bromo-5-fluoro-2-methylphenyl)-3-methylbutanoic acid
CID 117466909

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid (CID 117492121) is 3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1c(Br)cc(F)c(O)c1O.
What is the InChIKey of 3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid?
The InChIKey is BOPPMUGGLWNYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO4/c1-11(2,4-7(14)15)8-5(12)3-6(13)9(16)10(8)17/h3,16-17H,4H2,1-2H3,(H,14,15).
What are the key properties of 3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid?
3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid has a molecular weight of 307.12 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117492121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).