1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene

C13H15BrF2O2 — CID 114276832

IUPAC1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene
SMILESCCOC1C(Br)CC1Oc1cc(F)c(F)cc1C
InChIInChI=1S/C13H15BrF2O2/c1-3-17-13-8(14)5-12(13)18-11-6-10(16)9(15)4-7(11)2/h4,6,8,12-13H,3,5H2,1-2H3
InChIKeyCRCOZSQZMHKBKZ-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.59
Rot. Bonds4

About 1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene

1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene (PubChem CID 114276832) has the molecular formula C13H15BrF2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is 1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene
PubChem CID114276832
Molecular FormulaC13H15BrF2O2
Molecular Weight321.16 g/mol
Exact Mass320.02
IUPAC Name1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene
SMILESCCOC1C(Br)CC1Oc1cc(F)c(F)cc1C
InChIInChI=1S/C13H15BrF2O2/c1-3-17-13-8(14)5-12(13)18-11-6-10(16)9(15)4-7(11)2/h4,6,8,12-13H,3,5H2,1-2H3
InChIKeyCRCOZSQZMHKBKZ-UHFFFAOYSA-N
XLogP3.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.59
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-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene?
The IUPAC name of 1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene (CID 114276832) is 1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene.
What is the SMILES notation for 1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene?
The canonical SMILES for 1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene is CCOC1C(Br)CC1Oc1cc(F)c(F)cc1C.
What is the InChIKey of 1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene?
The InChIKey is CRCOZSQZMHKBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O2/c1-3-17-13-8(14)5-12(13)18-11-6-10(16)9(15)4-7(11)2/h4,6,8,12-13H,3,5H2,1-2H3.
What are the key properties of 1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene?
1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene has a molecular weight of 321.16 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-ethoxycyclobutyl)oxy-4,5-difluoro-2-methylbenzene is sourced from PubChem (CID 114276832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).