4-bromo-2-butyl-1-(chloromethyl)benzene

C11H14BrCl — CID 118230825

IUPAC4-bromo-2-butyl-1-(chloromethyl)benzene
SMILESCCCCc1cc(Br)ccc1CCl
InChIInChI=1S/C11H14BrCl/c1-2-3-4-9-7-11(12)6-5-10(9)8-13/h5-7H,2-4,8H2,1H3
InChIKeyVLWONNAVZHUBNJ-UHFFFAOYSA-N
MW261.59 g/mol
LogP4.53
Rot. Bonds4

About 4-bromo-2-butyl-1-(chloromethyl)benzene

4-bromo-2-butyl-1-(chloromethyl)benzene (PubChem CID 118230825) has the molecular formula C11H14BrCl and a molecular weight of 261.59 g/mol. Its IUPAC name is 4-bromo-2-butyl-1-(chloromethyl)benzene.

Molecular Properties

Compound Name4-bromo-2-butyl-1-(chloromethyl)benzene
PubChem CID118230825
Molecular FormulaC11H14BrCl
Molecular Weight261.59 g/mol
Exact Mass260.00
IUPAC Name4-bromo-2-butyl-1-(chloromethyl)benzene
SMILESCCCCc1cc(Br)ccc1CCl
InChIInChI=1S/C11H14BrCl/c1-2-3-4-9-7-11(12)6-5-10(9)8-13/h5-7H,2-4,8H2,1H3
InChIKeyVLWONNAVZHUBNJ-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butyl-1-(chloromethyl)benzene?
The IUPAC name of 4-bromo-2-butyl-1-(chloromethyl)benzene (CID 118230825) is 4-bromo-2-butyl-1-(chloromethyl)benzene.
What is the SMILES notation for 4-bromo-2-butyl-1-(chloromethyl)benzene?
The canonical SMILES for 4-bromo-2-butyl-1-(chloromethyl)benzene is CCCCc1cc(Br)ccc1CCl.
What is the InChIKey of 4-bromo-2-butyl-1-(chloromethyl)benzene?
The InChIKey is VLWONNAVZHUBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrCl/c1-2-3-4-9-7-11(12)6-5-10(9)8-13/h5-7H,2-4,8H2,1H3.
What are the key properties of 4-bromo-2-butyl-1-(chloromethyl)benzene?
4-bromo-2-butyl-1-(chloromethyl)benzene has a molecular weight of 261.59 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butyl-1-(chloromethyl)benzene is sourced from PubChem (CID 118230825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).