3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid

C11H14FNO3 — CID 79623200

IUPAC3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(N)cc1F)C(=O)O
InChIInChI=1S/C11H14FNO3/c1-11(2,10(14)15)6-16-9-4-3-7(13)5-8(9)12/h3-5H,6,13H2,1-2H3,(H,14,15)
InChIKeyGCXGBKFUAJTGDN-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.90
Rot. Bonds4

About 3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid

3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid (PubChem CID 79623200) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid
PubChem CID79623200
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(N)cc1F)C(=O)O
InChIInChI=1S/C11H14FNO3/c1-11(2,10(14)15)6-16-9-4-3-7(13)5-8(9)12/h3-5H,6,13H2,1-2H3,(H,14,15)
InChIKeyGCXGBKFUAJTGDN-UHFFFAOYSA-N
XLogP1.90
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.90
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

3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 113389676
3-(4-amino-2-fluoro-5-methylphenoxy)-2,2-dimethylpropanoic acid
CID 114416096
4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid
CID 79621403
3-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79619998
3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 20984394
methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate
CID 79622855
2-(4-amino-2-fluorophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 43259288
3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid
CID 79623384
3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 79629205
3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 107699666
3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79016754
3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622080

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid (CID 79623200) is 3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid is CC(C)(COc1ccc(N)cc1F)C(=O)O.
What is the InChIKey of 3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is GCXGBKFUAJTGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-11(2,10(14)15)6-16-9-4-3-7(13)5-8(9)12/h3-5H,6,13H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid?
3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.90, 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-fluorophenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79623200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).