1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene

C15H21Br — CID 63440058

IUPAC1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(C(Br)C2CCC2)cc1
InChIInChI=1S/C15H21Br/c1-15(2,3)13-9-7-12(8-10-13)14(16)11-5-4-6-11/h7-11,14H,4-6H2,1-3H3
InChIKeyASYUOXLRUPCNJI-UHFFFAOYSA-N
MW281.24 g/mol
LogP5.22
Rot. Bonds2

About 1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene

1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene (PubChem CID 63440058) has the molecular formula C15H21Br and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene.

Molecular Properties

Compound Name1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene
PubChem CID63440058
Molecular FormulaC15H21Br
Molecular Weight281.24 g/mol
Exact Mass280.08
IUPAC Name1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(C(Br)C2CCC2)cc1
InChIInChI=1S/C15H21Br/c1-15(2,3)13-9-7-12(8-10-13)14(16)11-5-4-6-11/h7-11,14H,4-6H2,1-3H3
InChIKeyASYUOXLRUPCNJI-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.24
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene?
The IUPAC name of 1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene (CID 63440058) is 1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene.
What is the SMILES notation for 1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene?
The canonical SMILES for 1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene is CC(C)(C)c1ccc(C(Br)C2CCC2)cc1.
What is the InChIKey of 1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene?
The InChIKey is ASYUOXLRUPCNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br/c1-15(2,3)13-9-7-12(8-10-13)14(16)11-5-4-6-11/h7-11,14H,4-6H2,1-3H3.
What are the key properties of 1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene?
1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene has a molecular weight of 281.24 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene is sourced from PubChem (CID 63440058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).