2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene

C16H23BrO2 — CID 104673972

IUPAC2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene
SMILESCOC1C(Br)CC1Oc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C16H23BrO2/c1-10-6-7-11(16(2,3)4)13(8-10)19-14-9-12(17)15(14)18-5/h6-8,12,14-15H,9H2,1-5H3
InChIKeyZJRABOYTYVTBAC-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.22
Rot. Bonds3

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

2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene (PubChem CID 104673972) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene.

Molecular Properties

Compound Name2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene
PubChem CID104673972
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene
SMILESCOC1C(Br)CC1Oc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C16H23BrO2/c1-10-6-7-11(16(2,3)4)13(8-10)19-14-9-12(17)15(14)18-5/h6-8,12,14-15H,9H2,1-5H3
InChIKeyZJRABOYTYVTBAC-UHFFFAOYSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.22
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-chloro-4-methylbenzene
CID 104673990
1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene
CID 104673856
1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene
CID 104673759
3-(2-tert-butyl-5-methylphenoxy)-2-ethoxycyclobutan-1-amine
CID 104676300
3-(2-tert-butylphenoxy)-2-methoxycyclobutan-1-ol
CID 113439648
4-(2-tert-butyl-5-methylphenoxy)piperidine
CID 43131499
1-(3-bromo-2-methoxycyclobutyl)oxy-2,3-difluorobenzene
CID 104674085
1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene
CID 104673858
3-(2-tert-butyl-4-methylphenoxy)-2-propoxycyclobutan-1-amine
CID 107943305
2-bromo-1-(3-bromo-2-ethoxycyclobutyl)oxy-4-methylbenzene
CID 104675645
1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene
CID 104674083
1-(3-bromo-2-methoxycyclobutyl)oxy-2-propoxybenzene
CID 104673871

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene?
The IUPAC name of 2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene (CID 104673972) is 2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene.
What is the SMILES notation for 2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene?
The canonical SMILES for 2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene is COC1C(Br)CC1Oc1cc(C)ccc1C(C)(C)C.
What is the InChIKey of 2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene?
The InChIKey is ZJRABOYTYVTBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-10-6-7-11(16(2,3)4)13(8-10)19-14-9-12(17)15(14)18-5/h6-8,12,14-15H,9H2,1-5H3.
What are the key properties of 2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene?
2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene has a molecular weight of 327.26 g/mol, XLogP of 4.22, 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-tert-butyl-4-methylbenzene is sourced from PubChem (CID 104673972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).