2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid

C12H13BrFNO4 — CID 54900985

IUPAC2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO4/c1-2-15(6-12(17)18)11(16)7-19-10-4-3-8(13)5-9(10)14/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyOXTBQXDQHJPOPU-UHFFFAOYSA-N
MW334.14 g/mol
LogP1.90
Rot. Bonds6

About 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid

2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid (PubChem CID 54900985) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid
PubChem CID54900985
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO4/c1-2-15(6-12(17)18)11(16)7-19-10-4-3-8(13)5-9(10)14/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyOXTBQXDQHJPOPU-UHFFFAOYSA-N
XLogP1.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide
CID 47082970
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 26266099
2-(4-bromo-2-fluorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 28546890
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62817330
3-[[2-(2,4-difluorophenoxy)acetyl]-ethylamino]propanoic acid
CID 61007298
2-(4-bromo-2-fluorophenoxy)-N-ethyl-N-(3-methylphenyl)acetamide
CID 47024393
4-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 34543253
2-(5-bromo-2-chlorophenoxy)-N,N-diethylacetamide
CID 60773290
2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid
CID 107433623
N,N-diethyl-2-(2-fluorophenoxy)acetamide
CID 2178411
2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide
CID 107665931
2-(4-bromo-2-fluorophenoxy)-N-[2-(diethylamino)ethyl]acetamide
CID 78774023

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid (CID 54900985) is 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)COc1ccc(Br)cc1F.
What is the InChIKey of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid?
The InChIKey is OXTBQXDQHJPOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c1-2-15(6-12(17)18)11(16)7-19-10-4-3-8(13)5-9(10)14/h3-5H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid?
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid has a molecular weight of 334.14 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid is sourced from PubChem (CID 54900985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).