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

C12H14BrClO2 — CID 104673990

IUPAC2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene
SMILESCOC1C(Br)CC1Oc1cc(C)ccc1Cl
InChIInChI=1S/C12H14BrClO2/c1-7-3-4-9(14)10(5-7)16-11-6-8(13)12(11)15-2/h3-5,8,11-12H,6H2,1-2H3
InChIKeyHFJQIXJSVJJITO-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.58
Rot. Bonds3

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

2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene (PubChem CID 104673990) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene.

Molecular Properties

Compound Name2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene
PubChem CID104673990
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene
SMILESCOC1C(Br)CC1Oc1cc(C)ccc1Cl
InChIInChI=1S/C12H14BrClO2/c1-7-3-4-9(14)10(5-7)16-11-6-8(13)12(11)15-2/h3-5,8,11-12H,6H2,1-2H3
InChIKeyHFJQIXJSVJJITO-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
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

2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene
CID 104673972
1,4-dichloro-2-(3-chloro-2-methoxycyclobutyl)oxybenzene
CID 104673772
1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene
CID 104673856
3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane
CID 66345352
1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene
CID 104673858
1-(3-bromo-2-methoxycyclobutyl)oxy-2,3-difluorobenzene
CID 104674085
1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene
CID 104673759
2-bromo-1-(3-bromo-2-ethoxycyclobutyl)oxy-4-methylbenzene
CID 104675645
1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene
CID 104674083
2-(3-bromo-2-methoxycyclobutyl)oxy-1,3-difluorobenzene
CID 104674156
methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410391
bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane
CID 158628534

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene?
The IUPAC name of 2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene (CID 104673990) is 2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene.
What is the SMILES notation for 2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene?
The canonical SMILES for 2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene is COC1C(Br)CC1Oc1cc(C)ccc1Cl.
What is the InChIKey of 2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene?
The InChIKey is HFJQIXJSVJJITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-7-3-4-9(14)10(5-7)16-11-6-8(13)12(11)15-2/h3-5,8,11-12H,6H2,1-2H3.
What are the key properties of 2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene?
2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene has a molecular weight of 305.60 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene is sourced from PubChem (CID 104673990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).