2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid

C12H13ClFNO4 — CID 55097258

IUPAC2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO4/c1-7(12(17)18)15(2)11(16)6-19-10-4-3-8(14)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyIKIJJPZWYRLOII-UHFFFAOYSA-N
MW289.69 g/mol
LogP1.79
Rot. Bonds5

About 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid

2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid (PubChem CID 55097258) has the molecular formula C12H13ClFNO4 and a molecular weight of 289.69 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid
PubChem CID55097258
Molecular FormulaC12H13ClFNO4
Molecular Weight289.69 g/mol
Exact Mass289.05
IUPAC Name2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO4/c1-7(12(17)18)15(2)11(16)6-19-10-4-3-8(14)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyIKIJJPZWYRLOII-UHFFFAOYSA-N
XLogP1.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid
CID 62626399
2-(2-chloro-4-fluorophenoxy)-N-methoxy-N-methylacetamide
CID 60652409
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-methyl-N-propan-2-ylacetamide
CID 107698259
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119441205
N-tert-butyl-2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]acetamide
CID 18118150
2-(2-chloro-4-fluorophenoxy)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 112778718
methyl 4-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]butanoate
CID 60714443
2-(2-chloro-4-fluorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 55313801
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
N-(1-aminopropan-2-yl)-2-(2,4-dichlorophenoxy)-N-methylacetamide;hydrochloride
CID 119581253
2-(2-chloro-4-fluorophenoxy)-N-(2-methylpropoxy)acetamide
CID 115410094
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17438542

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid (CID 55097258) is 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)COc1ccc(F)cc1Cl.
What is the InChIKey of 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid?
The InChIKey is IKIJJPZWYRLOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4/c1-7(12(17)18)15(2)11(16)6-19-10-4-3-8(14)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid?
2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid has a molecular weight of 289.69 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 55097258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).