2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene

C14H18BrClO — CID 107727221

IUPAC2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene
SMILESCc1cc(OC2CC(Cl)C2(C)C)cc(C)c1Br
InChIInChI=1S/C14H18BrClO/c1-8-5-10(6-9(2)13(8)15)17-12-7-11(16)14(12,3)4/h5-6,11-12H,7H2,1-4H3
InChIKeyBPLKLLKLOBGWFG-UHFFFAOYSA-N
MW317.65 g/mol
LogP4.85
Rot. Bonds2

About 2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene

2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene (PubChem CID 107727221) has the molecular formula C14H18BrClO and a molecular weight of 317.65 g/mol. Its IUPAC name is 2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene
PubChem CID107727221
Molecular FormulaC14H18BrClO
Molecular Weight317.65 g/mol
Exact Mass316.02
IUPAC Name2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene
SMILESCc1cc(OC2CC(Cl)C2(C)C)cc(C)c1Br
InChIInChI=1S/C14H18BrClO/c1-8-5-10(6-9(2)13(8)15)17-12-7-11(16)14(12,3)4/h5-6,11-12H,7H2,1-4H3
InChIKeyBPLKLLKLOBGWFG-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 54.85
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-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene?
The IUPAC name of 2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene (CID 107727221) is 2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene.
What is the SMILES notation for 2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene?
The canonical SMILES for 2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene is Cc1cc(OC2CC(Cl)C2(C)C)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene?
The InChIKey is BPLKLLKLOBGWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO/c1-8-5-10(6-9(2)13(8)15)17-12-7-11(16)14(12,3)4/h5-6,11-12H,7H2,1-4H3.
What are the key properties of 2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene?
2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene has a molecular weight of 317.65 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene is sourced from PubChem (CID 107727221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).