2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene

C13H14BrCl3O — CID 66346383

IUPAC2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene
SMILESCCC1(C)C(Br)CC1Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H14BrCl3O/c1-3-13(2)10(14)6-11(13)18-12-8(16)4-7(15)5-9(12)17/h4-5,10-11H,3,6H2,1-2H3
InChIKeyFXXUKEMOVYXNEW-UHFFFAOYSA-N
MW372.52 g/mol
LogP5.98
Rot. Bonds3

About 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene

2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene (PubChem CID 66346383) has the molecular formula C13H14BrCl3O and a molecular weight of 372.52 g/mol. Its IUPAC name is 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene.

Molecular Properties

Compound Name2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene
PubChem CID66346383
Molecular FormulaC13H14BrCl3O
Molecular Weight372.52 g/mol
Exact Mass369.93
IUPAC Name2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene
SMILESCCC1(C)C(Br)CC1Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H14BrCl3O/c1-3-13(2)10(14)6-11(13)18-12-8(16)4-7(15)5-9(12)17/h4-5,10-11H,3,6H2,1-2H3
InChIKeyFXXUKEMOVYXNEW-UHFFFAOYSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 55.98
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 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene?
The IUPAC name of 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene (CID 66346383) is 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene.
What is the SMILES notation for 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene?
The canonical SMILES for 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene is CCC1(C)C(Br)CC1Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene?
The InChIKey is FXXUKEMOVYXNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl3O/c1-3-13(2)10(14)6-11(13)18-12-8(16)4-7(15)5-9(12)17/h4-5,10-11H,3,6H2,1-2H3.
What are the key properties of 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene?
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene has a molecular weight of 372.52 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene is sourced from PubChem (CID 66346383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).