3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid

C11H12F2O3 — CID 117332086

IUPAC3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c(F)ccc(O)c1F
InChIInChI=1S/C11H12F2O3/c1-11(2,5-8(15)16)9-6(12)3-4-7(14)10(9)13/h3-4,14H,5H2,1-2H3,(H,15,16)
InChIKeyWVPRNFJUOAWHRY-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.42
Rot. Bonds3

About 3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid

3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid (PubChem CID 117332086) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
PubChem CID117332086
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Name3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c(F)ccc(O)c1F
InChIInChI=1S/C11H12F2O3/c1-11(2,5-8(15)16)9-6(12)3-4-7(14)10(9)13/h3-4,14H,5H2,1-2H3,(H,15,16)
InChIKeyWVPRNFJUOAWHRY-UHFFFAOYSA-N
XLogP2.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
CID 117325215
2,4-difluoro-3-(2-hydroxypropan-2-yl)phenol
CID 117280993
3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 117423816
3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
CID 117328479
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid
CID 162738111
3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid
CID 115113034
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid
CID 117492121
3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid
CID 59163131

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid (CID 117332086) is 3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1c(F)ccc(O)c1F.
What is the InChIKey of 3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid?
The InChIKey is WVPRNFJUOAWHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-11(2,5-8(15)16)9-6(12)3-4-7(14)10(9)13/h3-4,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid?
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid has a molecular weight of 230.21 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117332086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).