1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene

C16H23Br — CID 66257463

IUPAC1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(C(Br)C2CCC2)cc1
InChIInChI=1S/C16H23Br/c1-4-16(2,3)14-10-8-13(9-11-14)15(17)12-6-5-7-12/h8-12,15H,4-7H2,1-3H3
InChIKeyNMJJPYUGSMUJRH-UHFFFAOYSA-N
MW295.26 g/mol
LogP5.61
Rot. Bonds4

About 1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene

1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene (PubChem CID 66257463) has the molecular formula C16H23Br and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene
PubChem CID66257463
Molecular FormulaC16H23Br
Molecular Weight295.26 g/mol
Exact Mass294.10
IUPAC Name1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(C(Br)C2CCC2)cc1
InChIInChI=1S/C16H23Br/c1-4-16(2,3)14-10-8-13(9-11-14)15(17)12-6-5-7-12/h8-12,15H,4-7H2,1-3H3
InChIKeyNMJJPYUGSMUJRH-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.26
LogP ≤ 55.61
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-(2-methylbutan-2-yl)benzene?
The IUPAC name of 1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene (CID 66257463) is 1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene.
What is the SMILES notation for 1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene?
The canonical SMILES for 1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene is CCC(C)(C)c1ccc(C(Br)C2CCC2)cc1.
What is the InChIKey of 1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene?
The InChIKey is NMJJPYUGSMUJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br/c1-4-16(2,3)14-10-8-13(9-11-14)15(17)12-6-5-7-12/h8-12,15H,4-7H2,1-3H3.
What are the key properties of 1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene?
1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene has a molecular weight of 295.26 g/mol, XLogP of 5.61, 4 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-(2-methylbutan-2-yl)benzene is sourced from PubChem (CID 66257463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).