4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene

C12H14BrClO2 — CID 107287257

IUPAC4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene
SMILESCOC1C(Cl)CC1Oc1cc(Br)ccc1C
InChIInChI=1S/C12H14BrClO2/c1-7-3-4-8(13)5-10(7)16-11-6-9(14)12(11)15-2/h3-5,9,11-12H,6H2,1-2H3
InChIKeyJFRRXJSEICHXFB-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.53
Rot. Bonds3

About 4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene

4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene (PubChem CID 107287257) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene.

Molecular Properties

Compound Name4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene
PubChem CID107287257
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene
SMILESCOC1C(Cl)CC1Oc1cc(Br)ccc1C
InChIInChI=1S/C12H14BrClO2/c1-7-3-4-8(13)5-10(7)16-11-6-9(14)12(11)15-2/h3-5,9,11-12H,6H2,1-2H3
InChIKeyJFRRXJSEICHXFB-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-2-methoxycyclobutyl)oxy-2-fluoro-1-methylbenzene
CID 107171631
2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene
CID 104673765
1-(3-chloro-2-methoxycyclobutyl)oxy-2-methoxybenzene
CID 104673828
4-bromo-2-(3-bromocyclobutyl)oxy-1-methylbenzene
CID 107287256
1,4-dichloro-2-(3-chloro-2-methoxycyclobutyl)oxybenzene
CID 104673772
1-(3-chloro-2-methoxycyclobutyl)oxy-4-methylbenzene
CID 104673868
4-bromo-1-methyl-2-(4-methylcyclohexyl)oxybenzene
CID 107283955
1-tert-butyl-2-(3-chloro-2-methoxycyclobutyl)oxybenzene
CID 113439682
4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene
CID 107943053
3-(4-bromo-2-fluorophenoxy)-2-methoxycyclobutan-1-ol
CID 104673626
3-(5-bromo-2-methylphenoxy)spiro[3.4]octan-1-amine
CID 107287279
4-bromo-2-(2-chloroethoxy)-1-methylbenzene
CID 107283647

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene?
The IUPAC name of 4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene (CID 107287257) is 4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene.
What is the SMILES notation for 4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene?
The canonical SMILES for 4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene is COC1C(Cl)CC1Oc1cc(Br)ccc1C.
What is the InChIKey of 4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene?
The InChIKey is JFRRXJSEICHXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-7-3-4-8(13)5-10(7)16-11-6-9(14)12(11)15-2/h3-5,9,11-12H,6H2,1-2H3.
What are the key properties of 4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene?
4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene has a molecular weight of 305.60 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene is sourced from PubChem (CID 107287257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).