3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid

C12H16FNO3 — CID 114416096

IUPAC3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)c(F)cc1N
InChIInChI=1S/C12H16FNO3/c1-7-4-10(8(13)5-9(7)14)17-6-12(2,3)11(15)16/h4-5H,6,14H2,1-3H3,(H,15,16)
InChIKeyWVFLTLDDEFFYGM-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.21
Rot. Bonds4

About 3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid

3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid (PubChem CID 114416096) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid
PubChem CID114416096
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)c(F)cc1N
InChIInChI=1S/C12H16FNO3/c1-7-4-10(8(13)5-9(7)14)17-6-12(2,3)11(15)16/h4-5H,6,14H2,1-3H3,(H,15,16)
InChIKeyWVFLTLDDEFFYGM-UHFFFAOYSA-N
XLogP2.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-Ethoxy-2-methylaniline
CID 16784718
4-(2-Methoxyethoxy)-2-(trifluoromethyl)aniline
CID 21612544
2-(4-Amino-3-methylphenoxy)ethan-1-ol
CID 459259
3-(4-Aminophenoxy)propanoic acid
CID 14451762
Methyl 2-(4-amino-3-methylphenoxy)acetate
CID 16772308
4-Butoxy-2-methylaniline
CID 16785213
2-Methyl-4-(propan-2-yloxy)aniline
CID 16787483
2-Methyl-4-propoxyaniline
CID 16789341
2-[4-Amino-3-(trifluoromethyl)phenoxy]ethan-1-ol
CID 28413664
5-Fluoro-4-methoxy-2-methylaniline
CID 69670938
4-(2,2-Difluoroethoxy)-2-methylaniline
CID 19576811
4-Heptoxy-2-(trifluoromethyl)aniline
CID 21612535

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid (CID 114416096) is 3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)c(F)cc1N.
What is the InChIKey of 3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is WVFLTLDDEFFYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-7-4-10(8(13)5-9(7)14)17-6-12(2,3)11(15)16/h4-5H,6,14H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid?
3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 241.26 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 114416096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).