1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene

C11H11BrF2O2 — CID 104674083

IUPAC1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene
SMILESCOC1C(Br)CC1Oc1cc(F)cc(F)c1
InChIInChI=1S/C11H11BrF2O2/c1-15-11-9(12)5-10(11)16-8-3-6(13)2-7(14)4-8/h2-4,9-11H,5H2,1H3
InChIKeyOWDUUJSYYXTBBT-UHFFFAOYSA-N
MW293.11 g/mol
LogP2.89
Rot. Bonds3

About 1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene

1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene (PubChem CID 104674083) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene
PubChem CID104674083
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene
SMILESCOC1C(Br)CC1Oc1cc(F)cc(F)c1
InChIInChI=1S/C11H11BrF2O2/c1-15-11-9(12)5-10(11)16-8-3-6(13)2-7(14)4-8/h2-4,9-11H,5H2,1H3
InChIKeyOWDUUJSYYXTBBT-UHFFFAOYSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene?
The IUPAC name of 1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene (CID 104674083) is 1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene.
What is the SMILES notation for 1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene?
The canonical SMILES for 1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene is COC1C(Br)CC1Oc1cc(F)cc(F)c1.
What is the InChIKey of 1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene?
The InChIKey is OWDUUJSYYXTBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-15-11-9(12)5-10(11)16-8-3-6(13)2-7(14)4-8/h2-4,9-11H,5H2,1H3.
What are the key properties of 1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene?
1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene has a molecular weight of 293.11 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene is sourced from PubChem (CID 104674083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).