1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone

C12H14Br2O2 — CID 143948636

IUPAC1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone
SMILESCCc1cc(Br)c(OCCBr)c(C(C)=O)c1
InChIInChI=1S/C12H14Br2O2/c1-3-9-6-10(8(2)15)12(11(14)7-9)16-5-4-13/h6-7H,3-5H2,1-2H3
InChIKeyYFKJWZJIJYITLW-UHFFFAOYSA-N
MW350.05 g/mol
LogP3.99
Rot. Bonds5

About 1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone

1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone (PubChem CID 143948636) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is 1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone
PubChem CID143948636
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Name1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone
SMILESCCc1cc(Br)c(OCCBr)c(C(C)=O)c1
InChIInChI=1S/C12H14Br2O2/c1-3-9-6-10(8(2)15)12(11(14)7-9)16-5-4-13/h6-7H,3-5H2,1-2H3
InChIKeyYFKJWZJIJYITLW-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone?
The IUPAC name of 1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone (CID 143948636) is 1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone?
The canonical SMILES for 1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone is CCc1cc(Br)c(OCCBr)c(C(C)=O)c1.
What is the InChIKey of 1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone?
The InChIKey is YFKJWZJIJYITLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O2/c1-3-9-6-10(8(2)15)12(11(14)7-9)16-5-4-13/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone?
1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone has a molecular weight of 350.05 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone is sourced from PubChem (CID 143948636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).