2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene

C12H14BrClO — CID 107727208

IUPAC2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene
SMILESCc1cc(OC2CC(Cl)C2)cc(C)c1Br
InChIInChI=1S/C12H14BrClO/c1-7-3-10(4-8(2)12(7)13)15-11-5-9(14)6-11/h3-4,9,11H,5-6H2,1-2H3
InChIKeyFKBWFCAPZAQSIH-UHFFFAOYSA-N
MW289.60 g/mol
LogP4.21
Rot. Bonds2

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

2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene (PubChem CID 107727208) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene
PubChem CID107727208
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene
SMILESCc1cc(OC2CC(Cl)C2)cc(C)c1Br
InChIInChI=1S/C12H14BrClO/c1-7-3-10(4-8(2)12(7)13)15-11-5-9(14)6-11/h3-4,9,11H,5-6H2,1-2H3
InChIKeyFKBWFCAPZAQSIH-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3,5-dimethylphenoxy)-N-methylcyclobutan-1-amine
CID 107727245
2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene
CID 118086779
(4-bromo-3,5-dimethylphenoxy)cycloheptane
CID 107723724
4-(4-bromo-3,5-dimethylphenoxy)piperidine
CID 107724469
3-(4-bromo-3,5-dimethylphenoxy)-N-propylcyclobutan-1-amine
CID 107727232
2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene
CID 107727221
4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene
CID 66345584
1-bromo-3-(3-chlorocyclobutyl)oxybenzene
CID 66343584
3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide
CID 107723638
3-bromo-5-(3-chlorocyclobutyl)oxypyridine
CID 66345800
3-(4-bromo-3,5-dimethylphenoxy)-1-methylcyclopentan-1-ol
CID 86697223
(4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide
CID 129388749

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene?
The IUPAC name of 2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene (CID 107727208) is 2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene.
What is the SMILES notation for 2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene?
The canonical SMILES for 2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene is Cc1cc(OC2CC(Cl)C2)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene?
The InChIKey is FKBWFCAPZAQSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-7-3-10(4-8(2)12(7)13)15-11-5-9(14)6-11/h3-4,9,11H,5-6H2,1-2H3.
What are the key properties of 2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene?
2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene has a molecular weight of 289.60 g/mol, XLogP of 4.21, 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-chlorocyclobutyl)oxy-1,3-dimethylbenzene is sourced from PubChem (CID 107727208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).