methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate

C10H9Br2FO3 — CID 114671584

IUPACmethyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate
SMILESCOC(=O)C(Br)COc1cc(Br)ccc1F
InChIInChI=1S/C10H9Br2FO3/c1-15-10(14)7(12)5-16-9-4-6(11)2-3-8(9)13/h2-4,7H,5H2,1H3
InChIKeyJTWRIZFSDNOQLR-UHFFFAOYSA-N
MW355.99 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate

methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate (PubChem CID 114671584) has the molecular formula C10H9Br2FO3 and a molecular weight of 355.99 g/mol. Its IUPAC name is methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate
PubChem CID114671584
Molecular FormulaC10H9Br2FO3
Molecular Weight355.99 g/mol
Exact Mass353.89
IUPAC Namemethyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate
SMILESCOC(=O)C(Br)COc1cc(Br)ccc1F
InChIInChI=1S/C10H9Br2FO3/c1-15-10(14)7(12)5-16-9-4-6(11)2-3-8(9)13/h2-4,7H,5H2,1H3
InChIKeyJTWRIZFSDNOQLR-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.99
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
CID 172613347
methyl 2-bromo-3-(2-methylsulfanylphenoxy)propanoate
CID 81091823
3-(5-bromo-2-fluorophenoxy)-N,2-dimethylpropan-1-amine
CID 114674436
methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate
CID 114671564
3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol
CID 114677242
methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
CID 103492375
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene
CID 114672165
2-(5-bromo-2-fluorophenoxy)-1-phenylethanamine
CID 114673476
2-(5-bromo-2-fluorophenoxy)-N-pentan-2-ylacetamide
CID 115919130
methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 103493671

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate?
The IUPAC name of methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate (CID 114671584) is methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate?
The canonical SMILES for methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate is COC(=O)C(Br)COc1cc(Br)ccc1F.
What is the InChIKey of methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate?
The InChIKey is JTWRIZFSDNOQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2FO3/c1-15-10(14)7(12)5-16-9-4-6(11)2-3-8(9)13/h2-4,7H,5H2,1H3.
What are the key properties of methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate?
methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate has a molecular weight of 355.99 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate is sourced from PubChem (CID 114671584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).