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

C14H17BrFNO4 — CID 62817330

IUPAC2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)COc1ccc(Br)cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C14H17BrFNO4/c1-4-17(14(2,3)13(19)20)12(18)8-21-11-6-5-9(15)7-10(11)16/h5-7H,4,8H2,1-3H3,(H,19,20)
InChIKeyHIWZTIJNBJSMBO-UHFFFAOYSA-N
MW362.20 g/mol
LogP2.68
Rot. Bonds6

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

2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62817330) has the molecular formula C14H17BrFNO4 and a molecular weight of 362.20 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62817330
Molecular FormulaC14H17BrFNO4
Molecular Weight362.20 g/mol
Exact Mass361.03
IUPAC Name2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)COc1ccc(Br)cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C14H17BrFNO4/c1-4-17(14(2,3)13(19)20)12(18)8-21-11-6-5-9(15)7-10(11)16/h5-7H,4,8H2,1-3H3,(H,19,20)
InChIKeyHIWZTIJNBJSMBO-UHFFFAOYSA-N
XLogP2.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62819651
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid
CID 54900985
2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62817323
2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide
CID 47082970
2-(4-bromo-2-fluorophenoxy)-N-ethyl-N-(3-methylphenyl)acetamide
CID 47024393
2-(4-bromo-2-fluorophenoxy)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 61038556
2-(4-bromo-2-fluorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 28546890
2-(4-bromo-2-fluorophenoxy)-N-methyl-N-piperidin-4-ylacetamide
CID 119443331
2-(4-bromo-2-fluorophenoxy)-N-[2-(diethylamino)ethyl]acetamide
CID 78774023
2-(4-bromo-2-fluorophenoxy)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119553015
2-(4-bromo-2-fluorophenoxy)-1-cyclopropylethanone
CID 63904402
2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62820301

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid (CID 62817330) is 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid is CCN(C(=O)COc1ccc(Br)cc1F)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is HIWZTIJNBJSMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO4/c1-4-17(14(2,3)13(19)20)12(18)8-21-11-6-5-9(15)7-10(11)16/h5-7H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid?
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 362.20 g/mol, XLogP of 2.68, 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]-2-methylpropanoic acid is sourced from PubChem (CID 62817330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).