1-bromo-4-(4-phenylbutyl)benzene

C16H17Br — CID 163498667

IUPAC1-bromo-4-(4-phenylbutyl)benzene
SMILESBrc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C16H17Br/c17-16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-13H,4-5,8-9H2
InChIKeyCSWDDVSDFCUSRT-UHFFFAOYSA-N
MW289.22 g/mol
LogP5.01
Rot. Bonds5

About 1-bromo-4-(4-phenylbutyl)benzene

1-bromo-4-(4-phenylbutyl)benzene (PubChem CID 163498667) has the molecular formula C16H17Br and a molecular weight of 289.22 g/mol. Its IUPAC name is 1-bromo-4-(4-phenylbutyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(4-phenylbutyl)benzene
PubChem CID163498667
Molecular FormulaC16H17Br
Molecular Weight289.22 g/mol
Exact Mass288.05
IUPAC Name1-bromo-4-(4-phenylbutyl)benzene
SMILESBrc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C16H17Br/c17-16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-13H,4-5,8-9H2
InChIKeyCSWDDVSDFCUSRT-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.22
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-phenylbutyl)benzene?
The IUPAC name of 1-bromo-4-(4-phenylbutyl)benzene (CID 163498667) is 1-bromo-4-(4-phenylbutyl)benzene.
What is the SMILES notation for 1-bromo-4-(4-phenylbutyl)benzene?
The canonical SMILES for 1-bromo-4-(4-phenylbutyl)benzene is Brc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of 1-bromo-4-(4-phenylbutyl)benzene?
The InChIKey is CSWDDVSDFCUSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br/c17-16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-13H,4-5,8-9H2.
What are the key properties of 1-bromo-4-(4-phenylbutyl)benzene?
1-bromo-4-(4-phenylbutyl)benzene has a molecular weight of 289.22 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-phenylbutyl)benzene is sourced from PubChem (CID 163498667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).