4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane

C13H15Br2FO — CID 58444564

IUPAC4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane
SMILESCCC1COC(c2ccc(Br)c(F)c2)CC1Br
InChIInChI=1S/C13H15Br2FO/c1-2-8-7-17-13(6-11(8)15)9-3-4-10(14)12(16)5-9/h3-5,8,11,13H,2,6-7H2,1H3
InChIKeyKWNPQXRABJFEMU-UHFFFAOYSA-N
MW366.07 g/mol
LogP4.84
Rot. Bonds2

About 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane

4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane (PubChem CID 58444564) has the molecular formula C13H15Br2FO and a molecular weight of 366.07 g/mol. Its IUPAC name is 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane.

Molecular Properties

Compound Name4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane
PubChem CID58444564
Molecular FormulaC13H15Br2FO
Molecular Weight366.07 g/mol
Exact Mass363.95
IUPAC Name4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane
SMILESCCC1COC(c2ccc(Br)c(F)c2)CC1Br
InChIInChI=1S/C13H15Br2FO/c1-2-8-7-17-13(6-11(8)15)9-3-4-10(14)12(16)5-9/h3-5,8,11,13H,2,6-7H2,1H3
InChIKeyKWNPQXRABJFEMU-UHFFFAOYSA-N
XLogP4.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.07
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane?
The IUPAC name of 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane (CID 58444564) is 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane.
What is the SMILES notation for 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane?
The canonical SMILES for 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane is CCC1COC(c2ccc(Br)c(F)c2)CC1Br.
What is the InChIKey of 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane?
The InChIKey is KWNPQXRABJFEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2FO/c1-2-8-7-17-13(6-11(8)15)9-3-4-10(14)12(16)5-9/h3-5,8,11,13H,2,6-7H2,1H3.
What are the key properties of 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane?
4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane has a molecular weight of 366.07 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane is sourced from PubChem (CID 58444564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).