2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene

C13H15BrCl2O — CID 103557765

IUPAC2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene
SMILESCOC1(CC(Br)c2cc(Cl)ccc2Cl)CCC1
InChIInChI=1S/C13H15BrCl2O/c1-17-13(5-2-6-13)8-11(14)10-7-9(15)3-4-12(10)16/h3-4,7,11H,2,5-6,8H2,1H3
InChIKeyJXVGTMJQYNNPTM-UHFFFAOYSA-N
MW338.07 g/mol
LogP5.39
Rot. Bonds4

About 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene

2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene (PubChem CID 103557765) has the molecular formula C13H15BrCl2O and a molecular weight of 338.07 g/mol. Its IUPAC name is 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene.

Molecular Properties

Compound Name2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene
PubChem CID103557765
Molecular FormulaC13H15BrCl2O
Molecular Weight338.07 g/mol
Exact Mass335.97
IUPAC Name2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene
SMILESCOC1(CC(Br)c2cc(Cl)ccc2Cl)CCC1
InChIInChI=1S/C13H15BrCl2O/c1-17-13(5-2-6-13)8-11(14)10-7-9(15)3-4-12(10)16/h3-4,7,11H,2,5-6,8H2,1H3
InChIKeyJXVGTMJQYNNPTM-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.07
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2-fluoro-4-methoxybenzene
CID 103557775
1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene
CID 103557885
2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chlorothiophene
CID 103557841
1-bromo-4-[1-bromo-2-(1-methoxycyclobutyl)ethyl]benzene
CID 103557717
1-(4-chlorophenyl)-2-(1-methoxycyclobutyl)ethanol
CID 103557502
2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene
CID 103557742
(2,5-dichlorophenyl)-(1-methoxycyclopentyl)methanol
CID 104610351
1-(4-chloro-3-fluorophenyl)-3-(1-methoxycyclobutyl)propan-2-amine
CID 107891592
2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene
CID 106828529
1-(2,5-dichloro-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanol
CID 103557615
2-bromo-5-[1-bromo-2-(1-methoxycyclobutyl)ethyl]thiophene
CID 103557781
2-(1-bromo-2-cyclopropylethyl)-1,4-dichlorobenzene
CID 63444578

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene?
The IUPAC name of 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene (CID 103557765) is 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene.
What is the SMILES notation for 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene?
The canonical SMILES for 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene is COC1(CC(Br)c2cc(Cl)ccc2Cl)CCC1.
What is the InChIKey of 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene?
The InChIKey is JXVGTMJQYNNPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2O/c1-17-13(5-2-6-13)8-11(14)10-7-9(15)3-4-12(10)16/h3-4,7,11H,2,5-6,8H2,1H3.
What are the key properties of 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene?
2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene has a molecular weight of 338.07 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene is sourced from PubChem (CID 103557765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).