3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid

C13H16F2O3 — CID 117398979

IUPAC3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1cc(CC(C)(C)C(=O)O)c(O)c(C(F)F)c1
InChIInChI=1S/C13H16F2O3/c1-7-4-8(6-13(2,3)12(17)18)10(16)9(5-7)11(14)15/h4-5,11,16H,6H2,1-3H3,(H,17,18)
InChIKeyDWVVHCLIHFGEPL-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.29
Rot. Bonds4

About 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid

3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 117398979) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID117398979
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1cc(CC(C)(C)C(=O)O)c(O)c(C(F)F)c1
InChIInChI=1S/C13H16F2O3/c1-7-4-8(6-13(2,3)12(17)18)10(16)9(5-7)11(14)15/h4-5,11,16H,6H2,1-3H3,(H,17,18)
InChIKeyDWVVHCLIHFGEPL-UHFFFAOYSA-N
XLogP3.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117325436
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645
3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117328547
3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117411418
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]butanoic acid
CID 84704398
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)ethyl]-4-methylphenol
CID 10040352
3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 117453460
3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117395228
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid (CID 117398979) is 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid is Cc1cc(CC(C)(C)C(=O)O)c(O)c(C(F)F)c1.
What is the InChIKey of 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is DWVVHCLIHFGEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-7-4-8(6-13(2,3)12(17)18)10(16)9(5-7)11(14)15/h4-5,11,16H,6H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid?
3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 258.26 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-2-hydroxy-5-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117398979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).