3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid

C13H16ClFO3 — CID 175702140

IUPAC3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid
SMILESCCC(Oc1ccc(Cl)c(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16ClFO3/c1-4-11(13(2,3)12(16)17)18-8-5-6-9(14)10(15)7-8/h5-7,11H,4H2,1-3H3,(H,16,17)
InChIKeyZYXDMSLIZVRHPL-UHFFFAOYSA-N
MW274.72 g/mol
LogP3.75
Rot. Bonds5

About 3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid

3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid (PubChem CID 175702140) has the molecular formula C13H16ClFO3 and a molecular weight of 274.72 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid
PubChem CID175702140
Molecular FormulaC13H16ClFO3
Molecular Weight274.72 g/mol
Exact Mass274.08
IUPAC Name3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid
SMILESCCC(Oc1ccc(Cl)c(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H16ClFO3/c1-4-11(13(2,3)12(16)17)18-8-5-6-9(14)10(15)7-8/h5-7,11H,4H2,1-3H3,(H,16,17)
InChIKeyZYXDMSLIZVRHPL-UHFFFAOYSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,4-difluorophenoxy)-2,2-dimethylpentanoic acid
CID 175702141
(3R)-3-(4-chloro-3-fluorophenoxy)butanoic acid
CID 103548134
2-(4-chloro-3-fluorophenoxy)-N-methylbutan-1-amine
CID 82727583
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine
CID 82726858
3-(4-chloro-3-fluorophenoxy)-2-ethoxypropanoic acid
CID 82727545
2-(4-chloro-3-fluorophenoxy)octanamide
CID 175719063
ethyl 2-(4-chloro-3-fluorophenoxy)-2,2-difluoroacetate
CID 82717095
1-chloro-2-fluoro-4-(1-phenylethoxy)benzene
CID 82726969
tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
CID 116659260
(4-chloro-3-fluorophenyl) carbonochloridate
CID 82717639
2-(4-chloro-3-fluorophenoxy)-N-phenylpropanamide
CID 82705817

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid (CID 175702140) is 3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid is CCC(Oc1ccc(Cl)c(F)c1)C(C)(C)C(=O)O.
What is the InChIKey of 3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid?
The InChIKey is ZYXDMSLIZVRHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3/c1-4-11(13(2,3)12(16)17)18-8-5-6-9(14)10(15)7-8/h5-7,11H,4H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid?
3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid has a molecular weight of 274.72 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 175702140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).