1-bromo-4-heptylbenzene

C13H19Br — CID 2775100

IUPAC1-bromo-4-heptylbenzene
SMILESCCCCCCCc1ccc(Br)cc1
InChIInChI=1S/C13H19Br/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7H2,1H3
InChIKeyYHKMTIJHJWYYAG-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.96
Rot. Bonds6

About 1-bromo-4-heptylbenzene

1-bromo-4-heptylbenzene (PubChem CID 2775100) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-bromo-4-heptylbenzene.

Molecular Properties

Compound Name1-bromo-4-heptylbenzene
PubChem CID2775100
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name1-bromo-4-heptylbenzene
SMILESCCCCCCCc1ccc(Br)cc1
InChIInChI=1S/C13H19Br/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7H2,1H3
InChIKeyYHKMTIJHJWYYAG-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.96
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-heptylbenzene?
The IUPAC name of 1-bromo-4-heptylbenzene (CID 2775100) is 1-bromo-4-heptylbenzene.
What is the SMILES notation for 1-bromo-4-heptylbenzene?
The canonical SMILES for 1-bromo-4-heptylbenzene is CCCCCCCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-heptylbenzene?
The InChIKey is YHKMTIJHJWYYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7H2,1H3.
What are the key properties of 1-bromo-4-heptylbenzene?
1-bromo-4-heptylbenzene has a molecular weight of 255.20 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-heptylbenzene is sourced from PubChem (CID 2775100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).