2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid

C11H9Br2F3O4 — CID 103372362

IUPAC2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid
SMILESCOc1cc(Br)c(OCC(C(=O)O)C(F)(F)F)cc1Br
InChIInChI=1S/C11H9Br2F3O4/c1-19-8-2-7(13)9(3-6(8)12)20-4-5(10(17)18)11(14,15)16/h2-3,5H,4H2,1H3,(H,17,18)
InChIKeyWMOTVEOCHZIXQY-UHFFFAOYSA-N
MW421.99 g/mol
LogP3.86
Rot. Bonds5

About 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid

2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103372362) has the molecular formula C11H9Br2F3O4 and a molecular weight of 421.99 g/mol. Its IUPAC name is 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103372362
Molecular FormulaC11H9Br2F3O4
Molecular Weight421.99 g/mol
Exact Mass419.88
IUPAC Name2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid
SMILESCOc1cc(Br)c(OCC(C(=O)O)C(F)(F)F)cc1Br
InChIInChI=1S/C11H9Br2F3O4/c1-19-8-2-7(13)9(3-6(8)12)20-4-5(10(17)18)11(14,15)16/h2-3,5H,4H2,1H3,(H,17,18)
InChIKeyWMOTVEOCHZIXQY-UHFFFAOYSA-N
XLogP3.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,6-dimethoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372216
2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372356
methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate
CID 79415233
2-[(2-chloro-4-fluorophenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372200
3-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropan-1-amine
CID 79403989
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid
CID 103372279
(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid
CID 103548086
1,4-dibromo-2-(chloromethoxy)-5-methoxybenzene
CID 79529092
3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid
CID 103269167
2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde
CID 79404227
1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one
CID 79406329

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid (CID 103372362) is 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid is COc1cc(Br)c(OCC(C(=O)O)C(F)(F)F)cc1Br.
What is the InChIKey of 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is WMOTVEOCHZIXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2F3O4/c1-19-8-2-7(13)9(3-6(8)12)20-4-5(10(17)18)11(14,15)16/h2-3,5H,4H2,1H3,(H,17,18).
What are the key properties of 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid?
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 421.99 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103372362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).