1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene

C12H12BrCl2FO2 — CID 114042875

IUPAC1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene
SMILESCCOC1C(Cl)CC1Oc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C12H12BrCl2FO2/c1-2-17-12-8(15)4-11(12)18-10-5-9(16)7(14)3-6(10)13/h3,5,8,11-12H,2,4H2,1H3
InChIKeyWJBWWFQKKIWVTC-UHFFFAOYSA-N
MW358.03 g/mol
LogP4.41
Rot. Bonds4

About 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene

1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene (PubChem CID 114042875) has the molecular formula C12H12BrCl2FO2 and a molecular weight of 358.03 g/mol. Its IUPAC name is 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene
PubChem CID114042875
Molecular FormulaC12H12BrCl2FO2
Molecular Weight358.03 g/mol
Exact Mass355.94
IUPAC Name1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene
SMILESCCOC1C(Cl)CC1Oc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C12H12BrCl2FO2/c1-2-17-12-8(15)4-11(12)18-10-5-9(16)7(14)3-6(10)13/h3,5,8,11-12H,2,4H2,1H3
InChIKeyWJBWWFQKKIWVTC-UHFFFAOYSA-N
XLogP4.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.03
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene?
The IUPAC name of 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene (CID 114042875) is 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene.
What is the SMILES notation for 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene?
The canonical SMILES for 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene is CCOC1C(Cl)CC1Oc1cc(F)c(Cl)cc1Br.
What is the InChIKey of 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene?
The InChIKey is WJBWWFQKKIWVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2FO2/c1-2-17-12-8(15)4-11(12)18-10-5-9(16)7(14)3-6(10)13/h3,5,8,11-12H,2,4H2,1H3.
What are the key properties of 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene?
1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene has a molecular weight of 358.03 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-4-fluorobenzene is sourced from PubChem (CID 114042875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).