3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid

C15H22FNO4 — CID 115955466

IUPAC3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCOCCNCc1cccc(F)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C15H22FNO4/c1-15(2,14(18)19)10-21-13-11(5-4-6-12(13)16)9-17-7-8-20-3/h4-6,17H,7-10H2,1-3H3,(H,18,19)
InChIKeySQZYXVPJGAGOLK-UHFFFAOYSA-N
MW299.34 g/mol
LogP2.05
Rot. Bonds9

About 3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid

3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 115955466) has the molecular formula C15H22FNO4 and a molecular weight of 299.34 g/mol. Its IUPAC name is 3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID115955466
Molecular FormulaC15H22FNO4
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCOCCNCc1cccc(F)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C15H22FNO4/c1-15(2,14(18)19)10-21-13-11(5-4-6-12(13)16)9-17-7-8-20-3/h4-6,17H,7-10H2,1-3H3,(H,18,19)
InChIKeySQZYXVPJGAGOLK-UHFFFAOYSA-N
XLogP2.05
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]methyl]pentan-3-ol
CID 114492355
2-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 112610886
N-(cyanomethyl)-2-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]acetamide
CID 115955367
3-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid
CID 107697006
ethyl 2-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]acetate
CID 115955408
N-[(3-fluoro-2-phenylmethoxyphenyl)methyl]-2-methoxyethanamine
CID 112610838
2-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 112610885
N-[(3-fluoro-2-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 112610863
N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115955370
N-[[3-fluoro-2-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 112610713
3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 115958830
N-[[3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 112609648

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid (CID 115955466) is 3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid is COCCNCc1cccc(F)c1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is SQZYXVPJGAGOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO4/c1-15(2,14(18)19)10-21-13-11(5-4-6-12(13)16)9-17-7-8-20-3/h4-6,17H,7-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 299.34 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115955466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).