ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate

C11H11Br2FO2 — CID 83197556

IUPACethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
SMILESCCOC(=O)C(Br)Cc1cc(Br)ccc1F
InChIInChI=1S/C11H11Br2FO2/c1-2-16-11(15)9(13)6-7-5-8(12)3-4-10(7)14/h3-5,9H,2,6H2,1H3
InChIKeyJXWYKQHOAJWSTP-UHFFFAOYSA-N
MW354.01 g/mol
LogP3.46
Rot. Bonds4

About ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate

ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate (PubChem CID 83197556) has the molecular formula C11H11Br2FO2 and a molecular weight of 354.01 g/mol. Its IUPAC name is ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
PubChem CID83197556
Molecular FormulaC11H11Br2FO2
Molecular Weight354.01 g/mol
Exact Mass351.91
IUPAC Nameethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
SMILESCCOC(=O)C(Br)Cc1cc(Br)ccc1F
InChIInChI=1S/C11H11Br2FO2/c1-2-16-11(15)9(13)6-7-5-8(12)3-4-10(7)14/h3-5,9H,2,6H2,1H3
InChIKeyJXWYKQHOAJWSTP-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.01
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-3-(5-chloro-2-fluorophenyl)propanoate
CID 83197938
ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
CID 83197105
2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 62394652
4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 60996788
3-(5-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol
CID 79495370
ethyl N-[2-(5-bromo-2-fluorophenyl)ethyl]carbamate
CID 110792453
1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one
CID 83933876
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol
CID 62607672
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
2-bromo-1-(2,5-difluorophenyl)hexan-3-one
CID 62395008

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate?
The IUPAC name of ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate (CID 83197556) is ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate?
The canonical SMILES for ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate is CCOC(=O)C(Br)Cc1cc(Br)ccc1F.
What is the InChIKey of ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate?
The InChIKey is JXWYKQHOAJWSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2FO2/c1-2-16-11(15)9(13)6-7-5-8(12)3-4-10(7)14/h3-5,9H,2,6H2,1H3.
What are the key properties of ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate?
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate has a molecular weight of 354.01 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate is sourced from PubChem (CID 83197556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).