2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene

C12H13BrCl2O2 — CID 104675489

IUPAC2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene
SMILESCCOC1C(Br)CC1Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13BrCl2O2/c1-2-16-12-8(13)6-11(12)17-10-5-7(14)3-4-9(10)15/h3-5,8,11-12H,2,6H2,1H3
InChIKeySIRVGGXNYKCHGO-UHFFFAOYSA-N
MW340.04 g/mol
LogP4.31
Rot. Bonds4

About 2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene

2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene (PubChem CID 104675489) has the molecular formula C12H13BrCl2O2 and a molecular weight of 340.04 g/mol. Its IUPAC name is 2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene.

Molecular Properties

Compound Name2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene
PubChem CID104675489
Molecular FormulaC12H13BrCl2O2
Molecular Weight340.04 g/mol
Exact Mass337.95
IUPAC Name2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene
SMILESCCOC1C(Br)CC1Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13BrCl2O2/c1-2-16-12-8(13)6-11(12)17-10-5-7(14)3-4-9(10)15/h3-5,8,11-12H,2,6H2,1H3
InChIKeySIRVGGXNYKCHGO-UHFFFAOYSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.04
LogP ≤ 54.31
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 2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene?
The IUPAC name of 2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene (CID 104675489) is 2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene.
What is the SMILES notation for 2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene?
The canonical SMILES for 2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene is CCOC1C(Br)CC1Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene?
The InChIKey is SIRVGGXNYKCHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2O2/c1-2-16-12-8(13)6-11(12)17-10-5-7(14)3-4-9(10)15/h3-5,8,11-12H,2,6H2,1H3.
What are the key properties of 2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene?
2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene has a molecular weight of 340.04 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-ethoxycyclobutyl)oxy-1,4-dichlorobenzene is sourced from PubChem (CID 104675489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).