4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene

C16H22BrClO2 — CID 107943053

IUPAC4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene
SMILESCCCOC1C(Cl)CC1Oc1ccc(Br)cc1C(C)C
InChIInChI=1S/C16H22BrClO2/c1-4-7-19-16-13(18)9-15(16)20-14-6-5-11(17)8-12(14)10(2)3/h5-6,8,10,13,15-16H,4,7,9H2,1-3H3
InChIKeyJJYBMJPHMGPEFO-UHFFFAOYSA-N
MW361.71 g/mol
LogP5.13
Rot. Bonds6

About 4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene

4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene (PubChem CID 107943053) has the molecular formula C16H22BrClO2 and a molecular weight of 361.71 g/mol. Its IUPAC name is 4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene.

Molecular Properties

Compound Name4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene
PubChem CID107943053
Molecular FormulaC16H22BrClO2
Molecular Weight361.71 g/mol
Exact Mass360.05
IUPAC Name4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene
SMILESCCCOC1C(Cl)CC1Oc1ccc(Br)cc1C(C)C
InChIInChI=1S/C16H22BrClO2/c1-4-7-19-16-13(18)9-15(16)20-14-6-5-11(17)8-12(14)10(2)3/h5-6,8,10,13,15-16H,4,7,9H2,1-3H3
InChIKeyJJYBMJPHMGPEFO-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.71
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene 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

2,4-dichloro-1-(3-chloro-2-propoxycyclobutyl)oxybenzene
CID 114018893
5-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2,3-difluorobenzene
CID 107943140
3-(2,4-dibromophenoxy)-2-propoxycyclobutan-1-ol
CID 107942604
3-(4-bromo-2-propan-2-ylphenoxy)-N-ethylcyclobutan-1-amine
CID 115403047
2-(3-chloro-2-propoxycyclobutyl)oxynaphthalene
CID 107942743
3-(4-bromo-2-propan-2-ylphenoxy)-2,2-diethylcyclobutan-1-amine
CID 115403053
3-(4-bromo-2-propan-2-ylphenoxy)-N-methylcyclobutan-1-amine
CID 115403052
3-(3-chloro-2-propoxycyclobutyl)oxy-2-methylpyridine
CID 107943039
2-(3-chloro-2-propoxycyclobutyl)oxy-1,3,5-trimethylbenzene
CID 107942940
N-methyl-3-(5-methyl-2-propan-2-ylphenoxy)-2-propoxycyclobutan-1-amine
CID 107943203
4-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-1-methylbenzene
CID 107287257
2-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-4-methoxybenzene
CID 107943085

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene?
The IUPAC name of 4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene (CID 107943053) is 4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene.
What is the SMILES notation for 4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene?
The canonical SMILES for 4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene is CCCOC1C(Cl)CC1Oc1ccc(Br)cc1C(C)C.
What is the InChIKey of 4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene?
The InChIKey is JJYBMJPHMGPEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClO2/c1-4-7-19-16-13(18)9-15(16)20-14-6-5-11(17)8-12(14)10(2)3/h5-6,8,10,13,15-16H,4,7,9H2,1-3H3.
What are the key properties of 4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene?
4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene has a molecular weight of 361.71 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-chloro-2-propoxycyclobutyl)oxy-2-propan-2-ylbenzene is sourced from PubChem (CID 107943053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).