1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene

C13H18BrFO2 — CID 103490073

IUPAC1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene
SMILESCCOCC(C)OC(CBr)c1ccc(F)cc1
InChIInChI=1S/C13H18BrFO2/c1-3-16-9-10(2)17-13(8-14)11-4-6-12(15)7-5-11/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeyKXUCUQUVNJJUML-UHFFFAOYSA-N
MW305.19 g/mol
LogP3.70
Rot. Bonds7

About 1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene

1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene (PubChem CID 103490073) has the molecular formula C13H18BrFO2 and a molecular weight of 305.19 g/mol. Its IUPAC name is 1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene
PubChem CID103490073
Molecular FormulaC13H18BrFO2
Molecular Weight305.19 g/mol
Exact Mass304.05
IUPAC Name1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene
SMILESCCOCC(C)OC(CBr)c1ccc(F)cc1
InChIInChI=1S/C13H18BrFO2/c1-3-16-9-10(2)17-13(8-14)11-4-6-12(15)7-5-11/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeyKXUCUQUVNJJUML-UHFFFAOYSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.70
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-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene?
The IUPAC name of 1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene (CID 103490073) is 1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene?
The canonical SMILES for 1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene is CCOCC(C)OC(CBr)c1ccc(F)cc1.
What is the InChIKey of 1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene?
The InChIKey is KXUCUQUVNJJUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO2/c1-3-16-9-10(2)17-13(8-14)11-4-6-12(15)7-5-11/h4-7,10,13H,3,8-9H2,1-2H3.
What are the key properties of 1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene?
1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene has a molecular weight of 305.19 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene is sourced from PubChem (CID 103490073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).