3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid

C12H15FO3 — CID 117325436

IUPAC3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCc1cc(F)c(O)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C12H15FO3/c1-7-4-8(10(14)9(13)5-7)6-12(2,3)11(15)16/h4-5,14H,6H2,1-3H3,(H,15,16)
InChIKeyNCMZSYYQXWFYCL-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.49
Rot. Bonds3

About 3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid

3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117325436) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117325436
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCc1cc(F)c(O)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C12H15FO3/c1-7-4-8(10(14)9(13)5-7)6-12(2,3)11(15)16/h4-5,14H,6H2,1-3H3,(H,15,16)
InChIKeyNCMZSYYQXWFYCL-UHFFFAOYSA-N
XLogP2.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117328547
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645
3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid
CID 117398979
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
2-fluoro-6-(hydroxymethyl)-4-methylphenol
CID 84650325
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117369120
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117468898
3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117398967

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid (CID 117325436) is 3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid is Cc1cc(F)c(O)c(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is NCMZSYYQXWFYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-7-4-8(10(14)9(13)5-7)6-12(2,3)11(15)16/h4-5,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid?
3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117325436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).