2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene

C13H13BrClF3O3 — CID 102715069

IUPAC2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene
SMILESCCOC1C(Cl)CC1Oc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H13BrClF3O3/c1-2-19-12-9(15)6-11(12)20-7-3-4-10(8(14)5-7)21-13(16,17)18/h3-5,9,11-12H,2,6H2,1H3
InChIKeyRJKKOZFVGADBPA-UHFFFAOYSA-N
MW389.60 g/mol
LogP4.51
Rot. Bonds5

About 2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene

2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene (PubChem CID 102715069) has the molecular formula C13H13BrClF3O3 and a molecular weight of 389.60 g/mol. Its IUPAC name is 2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene
PubChem CID102715069
Molecular FormulaC13H13BrClF3O3
Molecular Weight389.60 g/mol
Exact Mass387.97
IUPAC Name2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene
SMILESCCOC1C(Cl)CC1Oc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H13BrClF3O3/c1-2-19-12-9(15)6-11(12)20-7-3-4-10(8(14)5-7)21-13(16,17)18/h3-5,9,11-12H,2,6H2,1H3
InChIKeyRJKKOZFVGADBPA-UHFFFAOYSA-N
XLogP4.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.60
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene (CID 102715069) is 2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene is CCOC1C(Cl)CC1Oc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene?
The InChIKey is RJKKOZFVGADBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClF3O3/c1-2-19-12-9(15)6-11(12)20-7-3-4-10(8(14)5-7)21-13(16,17)18/h3-5,9,11-12H,2,6H2,1H3.
What are the key properties of 2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene?
2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene has a molecular weight of 389.60 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-chloro-2-ethoxycyclobutyl)oxy-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 102715069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).