1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene

C16H23BrO — CID 66344244

IUPAC1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene
SMILESCCC1(CC)C(Br)CC1OC(C)c1ccccc1
InChIInChI=1S/C16H23BrO/c1-4-16(5-2)14(17)11-15(16)18-12(3)13-9-7-6-8-10-13/h6-10,12,14-15H,4-5,11H2,1-3H3
InChIKeyBVSXYYSZGBAFTP-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.11
Rot. Bonds5

About 1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene

1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene (PubChem CID 66344244) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene
PubChem CID66344244
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene
SMILESCCC1(CC)C(Br)CC1OC(C)c1ccccc1
InChIInChI=1S/C16H23BrO/c1-4-16(5-2)14(17)11-15(16)18-12(3)13-9-7-6-8-10-13/h6-10,12,14-15H,4-5,11H2,1-3H3
InChIKeyBVSXYYSZGBAFTP-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.11
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-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylbenzene
CID 66345059
2-(3-bromo-2,2-diethylcyclobutyl)oxynaphthalene
CID 66345277
1-bromo-2-(1-phenylethoxy)cycloheptane
CID 55193248
3-amino-N-(2,2-diethyl-3-methoxycyclobutyl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119821917
1-(3-chloro-2-propoxycyclobutyl)oxyethylbenzene
CID 114018902
1-methoxyethylbenzene;methyl formate;propane
CID 161186417
(5S)-1-methyl-5-[(1S)-1-phenylethoxy]imidazolidine-2,4-dione
CID 58733901
8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline
CID 66343452
2,2,6,6-tetraethyl-1-(1-phenylethoxy)piperidin-4-one
CID 71374560
(2S,3S,4S,5S,6R)-2-ethyl-6-[(2S,3R)-3-hydroxybutan-2-yl]-3,5-dimethyl-4-[(1S)-1-phenylethoxy]oxan-2-ol
CID 53473647
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
2-(1-phenylethoxy)-N-propylcyclopentan-1-amine
CID 55036153

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene?
The IUPAC name of 1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene (CID 66344244) is 1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene.
What is the SMILES notation for 1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene?
The canonical SMILES for 1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene is CCC1(CC)C(Br)CC1OC(C)c1ccccc1.
What is the InChIKey of 1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene?
The InChIKey is BVSXYYSZGBAFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-4-16(5-2)14(17)11-15(16)18-12(3)13-9-7-6-8-10-13/h6-10,12,14-15H,4-5,11H2,1-3H3.
What are the key properties of 1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene?
1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene has a molecular weight of 311.26 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene is sourced from PubChem (CID 66344244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).