3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid

C11H12BrFO3 — CID 117470099

IUPAC3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(F)cc(Br)c1O
InChIInChI=1S/C11H12BrFO3/c1-11(2,5-9(14)15)7-3-6(13)4-8(12)10(7)16/h3-4,16H,5H2,1-2H3,(H,14,15)
InChIKeyDJPPWWWBTPEUIU-UHFFFAOYSA-N
MW291.12 g/mol
LogP3.05
Rot. Bonds3

About 3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid

3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid (PubChem CID 117470099) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is 3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
PubChem CID117470099
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Name3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cc(F)cc(Br)c1O
InChIInChI=1S/C11H12BrFO3/c1-11(2,5-9(14)15)7-3-6(13)4-8(12)10(7)16/h3-4,16H,5H2,1-2H3,(H,14,15)
InChIKeyDJPPWWWBTPEUIU-UHFFFAOYSA-N
XLogP3.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-5-fluoro-2-methylphenyl)-3-methylbutanoic acid
CID 117466909
3-(3,5-difluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117332087
3-(5-bromo-2-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466908
3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid
CID 117466906
3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid
CID 117492121
2-(2-aminobutan-2-yl)-6-bromo-4-fluorophenol
CID 130134190
3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
CID 117466848
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
CID 117328479
3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid
CID 117433778
1-(3-bromo-5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropan-1-one
CID 62380678

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid (CID 117470099) is 3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cc(F)cc(Br)c1O.
What is the InChIKey of 3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid?
The InChIKey is DJPPWWWBTPEUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-11(2,5-9(14)15)7-3-6(13)4-8(12)10(7)16/h3-4,16H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid?
3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid has a molecular weight of 291.12 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluoro-2-hydroxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117470099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).