4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene

C15H20BrClO — CID 66343875

IUPAC4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene
SMILESCCc1cc(OC2CC(Br)C2(C)CC)ccc1Cl
InChIInChI=1S/C15H20BrClO/c1-4-10-8-11(6-7-12(10)17)18-14-9-13(16)15(14,3)5-2/h6-8,13-14H,4-5,9H2,1-3H3
InChIKeyOQUUIJJILBJHOD-UHFFFAOYSA-N
MW331.68 g/mol
LogP5.23
Rot. Bonds4

About 4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene

4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene (PubChem CID 66343875) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene.

Molecular Properties

Compound Name4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene
PubChem CID66343875
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene
SMILESCCc1cc(OC2CC(Br)C2(C)CC)ccc1Cl
InChIInChI=1S/C15H20BrClO/c1-4-10-8-11(6-7-12(10)17)18-14-9-13(16)15(14,3)5-2/h6-8,13-14H,4-5,9H2,1-3H3
InChIKeyOQUUIJJILBJHOD-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.23
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-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene?
The IUPAC name of 4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene (CID 66343875) is 4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene.
What is the SMILES notation for 4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene?
The canonical SMILES for 4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene is CCc1cc(OC2CC(Br)C2(C)CC)ccc1Cl.
What is the InChIKey of 4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene?
The InChIKey is OQUUIJJILBJHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-4-10-8-11(6-7-12(10)17)18-14-9-13(16)15(14,3)5-2/h6-8,13-14H,4-5,9H2,1-3H3.
What are the key properties of 4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene?
4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene has a molecular weight of 331.68 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1-chloro-2-ethylbenzene is sourced from PubChem (CID 66343875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).