4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid

C13H17FO4 — CID 65297395

IUPAC4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
SMILESCOc1ccc(C(O)CC(C)(C)C(=O)O)c(F)c1
InChIInChI=1S/C13H17FO4/c1-13(2,12(16)17)7-11(15)9-5-4-8(18-3)6-10(9)14/h4-6,11,15H,7H2,1-3H3,(H,16,17)
InChIKeyIANXYSZMRNHMPH-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.37
Rot. Bonds5

About 4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid

4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid (PubChem CID 65297395) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is 4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
PubChem CID65297395
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
SMILESCOc1ccc(C(O)CC(C)(C)C(=O)O)c(F)c1
InChIInChI=1S/C13H17FO4/c1-13(2,12(16)17)7-11(15)9-5-4-8(18-3)6-10(9)14/h4-6,11,15H,7H2,1-3H3,(H,16,17)
InChIKeyIANXYSZMRNHMPH-UHFFFAOYSA-N
XLogP2.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluoro-4-methoxyphenyl)-4-hydroxybutanoic acid
CID 43561615
4-(4-bromo-2,5-difluorophenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297845
bis(2-fluoro-4-methoxyphenyl)methanol
CID 102884350
4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877553
2-(3,5-difluorophenyl)-1-(2-fluoro-4-methoxyphenyl)ethanol
CID 105405786
1-(2-fluoro-4-methoxyphenyl)-2-propan-2-yloxyethanol
CID 81304350
1-(2-fluoro-4-methoxyphenyl)-2-propylsulfanylethanol
CID 103395386
1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine
CID 43561213
1-(2-fluoro-4-methoxyphenyl)-2-propoxyethanol
CID 81304349
1-(2-fluoro-4-methoxyphenyl)propane-1,2,3-triol
CID 170817736
2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetaldehyde
CID 103395038
1-(2-fluoro-4-methoxyphenyl)-2-(2,2,3,3-tetrafluoropropoxy)ethanol
CID 103473939

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid (CID 65297395) is 4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid is COc1ccc(C(O)CC(C)(C)C(=O)O)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid?
The InChIKey is IANXYSZMRNHMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-13(2,12(16)17)7-11(15)9-5-4-8(18-3)6-10(9)14/h4-6,11,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid?
4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid has a molecular weight of 256.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65297395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).