4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene

C12H13Br2ClO — CID 66345400

IUPAC4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene
SMILESCC1(C)C(Br)CC1Oc1cc(Br)ccc1Cl
InChIInChI=1S/C12H13Br2ClO/c1-12(2)10(14)6-11(12)16-9-5-7(13)3-4-8(9)15/h3-5,10-11H,6H2,1-2H3
InChIKeyBKKQTXMMEUDJPR-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.04
Rot. Bonds2

About 4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene

4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene (PubChem CID 66345400) has the molecular formula C12H13Br2ClO and a molecular weight of 368.50 g/mol. Its IUPAC name is 4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene.

Molecular Properties

Compound Name4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene
PubChem CID66345400
Molecular FormulaC12H13Br2ClO
Molecular Weight368.50 g/mol
Exact Mass365.90
IUPAC Name4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene
SMILESCC1(C)C(Br)CC1Oc1cc(Br)ccc1Cl
InChIInChI=1S/C12H13Br2ClO/c1-12(2)10(14)6-11(12)16-9-5-7(13)3-4-8(9)15/h3-5,10-11H,6H2,1-2H3
InChIKeyBKKQTXMMEUDJPR-UHFFFAOYSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene?
The IUPAC name of 4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene (CID 66345400) is 4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene.
What is the SMILES notation for 4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene?
The canonical SMILES for 4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene is CC1(C)C(Br)CC1Oc1cc(Br)ccc1Cl.
What is the InChIKey of 4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene?
The InChIKey is BKKQTXMMEUDJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2ClO/c1-12(2)10(14)6-11(12)16-9-5-7(13)3-4-8(9)15/h3-5,10-11H,6H2,1-2H3.
What are the key properties of 4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene?
4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene has a molecular weight of 368.50 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-bromo-2,2-dimethylcyclobutyl)oxy-1-chlorobenzene is sourced from PubChem (CID 66345400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).