1-(1-bromobutyl)-4-hexylbenzene

C16H25Br — CID 139813954

IUPAC1-(1-bromobutyl)-4-hexylbenzene
SMILESCCCCCCc1ccc(C(Br)CCC)cc1
InChIInChI=1S/C16H25Br/c1-3-5-6-7-9-14-10-12-15(13-11-14)16(17)8-4-2/h10-13,16H,3-9H2,1-2H3
InChIKeyQEZBEBNSARKOAO-UHFFFAOYSA-N
MW297.28 g/mol
LogP6.05
Rot. Bonds8

About 1-(1-bromobutyl)-4-hexylbenzene

1-(1-bromobutyl)-4-hexylbenzene (PubChem CID 139813954) has the molecular formula C16H25Br and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-(1-bromobutyl)-4-hexylbenzene.

Molecular Properties

Compound Name1-(1-bromobutyl)-4-hexylbenzene
PubChem CID139813954
Molecular FormulaC16H25Br
Molecular Weight297.28 g/mol
Exact Mass296.11
IUPAC Name1-(1-bromobutyl)-4-hexylbenzene
SMILESCCCCCCc1ccc(C(Br)CCC)cc1
InChIInChI=1S/C16H25Br/c1-3-5-6-7-9-14-10-12-15(13-11-14)16(17)8-4-2/h10-13,16H,3-9H2,1-2H3
InChIKeyQEZBEBNSARKOAO-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.28
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1-bromoheptyl)-4-butylbenzene
CID 114753581
1-(1-bromoheptyl)-4-propylbenzene
CID 114753586
1-(1-bromo-4-methylpentyl)-4-butylbenzene
CID 55199914
1-(1-bromodecyl)-4-(2-methoxyethyl)benzene
CID 65428907
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
1-(1-bromohexyl)-4-ethylbenzene
CID 63440069
1-butyl-4-nonylbenzene
CID 59545302
bis(4-tridecylphenyl)methanol
CID 139673626
1,2-bis(4-octylphenyl)ethane-1,2-dithiol
CID 101102627
1-(1-methoxypropyl)-4-octylbenzene
CID 123387673
1-(1-bromodecyl)-4-propan-2-ylbenzene
CID 65426216
(1S)-1-(4-hexylphenyl)ethanamine
CID 25324494

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromobutyl)-4-hexylbenzene?
The IUPAC name of 1-(1-bromobutyl)-4-hexylbenzene (CID 139813954) is 1-(1-bromobutyl)-4-hexylbenzene.
What is the SMILES notation for 1-(1-bromobutyl)-4-hexylbenzene?
The canonical SMILES for 1-(1-bromobutyl)-4-hexylbenzene is CCCCCCc1ccc(C(Br)CCC)cc1.
What is the InChIKey of 1-(1-bromobutyl)-4-hexylbenzene?
The InChIKey is QEZBEBNSARKOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br/c1-3-5-6-7-9-14-10-12-15(13-11-14)16(17)8-4-2/h10-13,16H,3-9H2,1-2H3.
What are the key properties of 1-(1-bromobutyl)-4-hexylbenzene?
1-(1-bromobutyl)-4-hexylbenzene has a molecular weight of 297.28 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromobutyl)-4-hexylbenzene is sourced from PubChem (CID 139813954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).