4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid

C12H14BrFO4 — CID 63074142

IUPAC4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid
SMILESCCOC(CCOc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H14BrFO4/c1-2-17-11(12(15)16)5-6-18-10-4-3-8(13)7-9(10)14/h3-4,7,11H,2,5-6H2,1H3,(H,15,16)
InChIKeyJASBIUMMEFLFOY-UHFFFAOYSA-N
MW321.14 g/mol
LogP2.85
Rot. Bonds7

About 4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid

4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid (PubChem CID 63074142) has the molecular formula C12H14BrFO4 and a molecular weight of 321.14 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid
PubChem CID63074142
Molecular FormulaC12H14BrFO4
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Name4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid
SMILESCCOC(CCOc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H14BrFO4/c1-2-17-11(12(15)16)5-6-18-10-4-3-8(13)7-9(10)14/h3-4,7,11H,2,5-6H2,1H3,(H,15,16)
InChIKeyJASBIUMMEFLFOY-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid
CID 63599027
2-ethoxy-4-[4-(hydroxymethyl)-2-methoxyphenoxy]butanoic acid
CID 107744915
2-(4-bromo-2-fluorophenoxy)-N,N-diethylethanamine
CID 58603321
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid
CID 57100137
(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid
CID 107144003
2-ethoxy-4-(2-nitrophenoxy)butanoic acid
CID 63073978
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid
CID 54900985
3-(2,5-difluorophenoxy)-2-ethoxypropanoic acid
CID 63272996
2-ethoxy-4-(4-propylphenoxy)butanoic acid
CID 63075186
3-(3-bromophenoxy)-2-ethoxypropanoic acid
CID 63074820
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62817330

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid?
The IUPAC name of 4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid (CID 63074142) is 4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid.
What is the SMILES notation for 4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid?
The canonical SMILES for 4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid is CCOC(CCOc1ccc(Br)cc1F)C(=O)O.
What is the InChIKey of 4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid?
The InChIKey is JASBIUMMEFLFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO4/c1-2-17-11(12(15)16)5-6-18-10-4-3-8(13)7-9(10)14/h3-4,7,11H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid?
4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid has a molecular weight of 321.14 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid is sourced from PubChem (CID 63074142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).