3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid

C13H16F2O3 — CID 175702141

IUPAC3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid
SMILESCCC(Oc1ccc(F)cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C13H16F2O3/c1-4-11(13(2,3)12(16)17)18-10-6-5-8(14)7-9(10)15/h5-7,11H,4H2,1-3H3,(H,16,17)
InChIKeySNPHUDXUUHQENJ-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.23
Rot. Bonds5

About 3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid

3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid (PubChem CID 175702141) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid
PubChem CID175702141
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid
SMILESCCC(Oc1ccc(F)cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C13H16F2O3/c1-4-11(13(2,3)12(16)17)18-10-6-5-8(14)7-9(10)15/h5-7,11H,4H2,1-3H3,(H,16,17)
InChIKeySNPHUDXUUHQENJ-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Phenoxypropionic acid
CID 81596
3-(4-Methylphenoxy)propanoic acid
CID 281331
3-(2-fluorophenoxy)propanoic Acid
CID 1545721
4-(2-Fluorophenoxy)butanoic acid
CID 6501000
3-(4-Fluorophenoxy)propionic acid
CID 74099
Pentanoic acid, 5,5'-(1,4-phenylenebis(oxy))bis(2,2-dimethyl-
CID 13050514
5-[3-(4-Carboxy-4-methylpentoxy)phenoxy]-2,2-dimethylpentanoic acid
CID 13050531
2-Methyl-3-phenoxypropanoic acid
CID 17898619
3,3-Dimethyl-2-phenoxybutanoic acid
CID 19031375
3-(2,4-Difluorophenoxy)propanoic acid
CID 302884
4-(2,4-Difluorophenoxy)butanoic acid
CID 6472956
4-(3-Fluorophenoxy)butanoic acid
CID 6486015

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid?
The IUPAC name of 3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid (CID 175702141) is 3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid?
The canonical SMILES for 3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid is CCC(Oc1ccc(F)cc1F)C(C)(C)C(=O)O.
What is the InChIKey of 3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid?
The InChIKey is SNPHUDXUUHQENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-4-11(13(2,3)12(16)17)18-10-6-5-8(14)7-9(10)15/h5-7,11H,4H2,1-3H3,(H,16,17).
What are the key properties of 3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid?
3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid has a molecular weight of 258.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 175702141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).