1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene

C14H16Br2F2O — CID 103165899

IUPAC1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene
SMILESCCOC1CC(CC(Br)c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C14H16Br2F2O/c1-2-19-9-3-8(4-9)5-11(15)10-6-14(18)12(16)7-13(10)17/h6-9,11H,2-5H2,1H3
InChIKeyATGODLREVKJDJZ-UHFFFAOYSA-N
MW398.09 g/mol
LogP5.37
Rot. Bonds5

About 1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene

1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene (PubChem CID 103165899) has the molecular formula C14H16Br2F2O and a molecular weight of 398.09 g/mol. Its IUPAC name is 1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene
PubChem CID103165899
Molecular FormulaC14H16Br2F2O
Molecular Weight398.09 g/mol
Exact Mass395.95
IUPAC Name1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene
SMILESCCOC1CC(CC(Br)c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C14H16Br2F2O/c1-2-19-9-3-8(4-9)5-11(15)10-6-14(18)12(16)7-13(10)17/h6-9,11H,2-5H2,1H3
InChIKeyATGODLREVKJDJZ-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.09
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene with MolForge

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

Launch Full Analysis

Related Compounds

1-bromo-4-(1-bromo-2-cyclobutylethyl)-2,5-difluorobenzene
CID 103165898
2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene
CID 103165824
[2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane
CID 114458768
4-bromo-2-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1-methoxybenzene
CID 103165706
1-(3-bromo-4-fluorophenyl)-2-(3-ethoxycyclobutyl)-N-ethylethanamine
CID 103163219
1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene
CID 103165911
1-(2,4-difluoro-5-methylphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165491
1-(2-bromo-4,5-dimethoxyphenyl)-2-(3-ethoxycyclobutyl)ethanamine
CID 103162727
4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene
CID 103166003
1-(3,4-difluorophenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165377
1-(2-chloro-4-fluoro-5-methylphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165503
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine
CID 103162744

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene?
The IUPAC name of 1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene (CID 103165899) is 1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene.
What is the SMILES notation for 1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene?
The canonical SMILES for 1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene is CCOC1CC(CC(Br)c2cc(F)c(Br)cc2F)C1.
What is the InChIKey of 1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene?
The InChIKey is ATGODLREVKJDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2F2O/c1-2-19-9-3-8(4-9)5-11(15)10-6-14(18)12(16)7-13(10)17/h6-9,11H,2-5H2,1H3.
What are the key properties of 1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene?
1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene has a molecular weight of 398.09 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene is sourced from PubChem (CID 103165899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).