3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid

C13H18FNO3 — CID 79629205

IUPAC3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid
SMILESCC(N)c1ccc(F)cc1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-8(15)10-5-4-9(14)6-11(10)18-7-13(2,3)12(16)17/h4-6,8H,7,15H2,1-3H3,(H,16,17)
InChIKeyIXMVGRVDBGIOSJ-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.34
Rot. Bonds5

About 3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid

3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79629205) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid
PubChem CID79629205
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid
SMILESCC(N)c1ccc(F)cc1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-8(15)10-5-4-9(14)6-11(10)18-7-13(2,3)12(16)17/h4-6,8H,7,15H2,1-3H3,(H,16,17)
InChIKeyIXMVGRVDBGIOSJ-UHFFFAOYSA-N
XLogP2.34
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic 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

1-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-2-methylpropan-2-ol
CID 78935976
2-[2-(1-aminoethyl)-5-fluorophenoxy]acetamide
CID 63066360
1-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-phenylpropan-2-ol
CID 63367980
2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-methylacetamide
CID 78936103
3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
CID 79630091
2-[2-(1-aminoethyl)-5-fluorophenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 63066536
(1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine
CID 104893336
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(2-methylpropyl)acetamide
CID 63368195
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 78935841
1-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]propan-2-ol
CID 63368001
methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate
CID 79629302
2-[2-(1-aminoethyl)-5-fluorophenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 63064235

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid (CID 79629205) is 3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid is CC(N)c1ccc(F)cc1OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is IXMVGRVDBGIOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(15)10-5-4-9(14)6-11(10)18-7-13(2,3)12(16)17/h4-6,8H,7,15H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid?
3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).