1,4-bis(8-bromooctyl)benzene

C22H36Br2 — CID 19907449

IUPAC1,4-bis(8-bromooctyl)benzene
SMILESBrCCCCCCCCc1ccc(CCCCCCCCBr)cc1
InChIInChI=1S/C22H36Br2/c23-19-11-7-3-1-5-9-13-21-15-17-22(18-16-21)14-10-6-2-4-8-12-20-24/h15-18H,1-14,19-20H2
InChIKeyFIZSCHZNUCIXCN-UHFFFAOYSA-N
MW460.34 g/mol
LogP8.24
Rot. Bonds16

About 1,4-bis(8-bromooctyl)benzene

1,4-bis(8-bromooctyl)benzene (PubChem CID 19907449) has the molecular formula C22H36Br2 and a molecular weight of 460.34 g/mol. Its IUPAC name is 1,4-bis(8-bromooctyl)benzene.

Molecular Properties

Compound Name1,4-bis(8-bromooctyl)benzene
PubChem CID19907449
Molecular FormulaC22H36Br2
Molecular Weight460.34 g/mol
Exact Mass458.12
IUPAC Name1,4-bis(8-bromooctyl)benzene
SMILESBrCCCCCCCCc1ccc(CCCCCCCCBr)cc1
InChIInChI=1S/C22H36Br2/c23-19-11-7-3-1-5-9-13-21-15-17-22(18-16-21)14-10-6-2-4-8-12-20-24/h15-18H,1-14,19-20H2
InChIKeyFIZSCHZNUCIXCN-UHFFFAOYSA-N
XLogP8.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 58.24
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-(10-bromodecyl)-4-chlorobenzene
CID 10782757
4-(6-bromohexyl)pyridine
CID 10633887
4-(6-bromohexyl)-N,N-dimethylaniline
CID 142754958
lithium;4-bromobutylbenzene;hydride
CID 175042628
4-(5-bromopentyl)-1,2-difluorobenzene
CID 57182682
1-(2-bromoethyl)-4-decylbenzene
CID 70453406
1-(4-bromobutyl)-4-[chloro(difluoro)methyl]benzene
CID 22913828
4-(8-bromooctoxy)butylbenzene
CID 67807190
1-(4-bromobutyl)-4-methylsulfonylbenzene
CID 83967555
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
3-(6-bromohexyl)thiophene
CID 11447992
2-[4-(5-bromopentyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167995454

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(8-bromooctyl)benzene?
The IUPAC name of 1,4-bis(8-bromooctyl)benzene (CID 19907449) is 1,4-bis(8-bromooctyl)benzene.
What is the SMILES notation for 1,4-bis(8-bromooctyl)benzene?
The canonical SMILES for 1,4-bis(8-bromooctyl)benzene is BrCCCCCCCCc1ccc(CCCCCCCCBr)cc1.
What is the InChIKey of 1,4-bis(8-bromooctyl)benzene?
The InChIKey is FIZSCHZNUCIXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36Br2/c23-19-11-7-3-1-5-9-13-21-15-17-22(18-16-21)14-10-6-2-4-8-12-20-24/h15-18H,1-14,19-20H2.
What are the key properties of 1,4-bis(8-bromooctyl)benzene?
1,4-bis(8-bromooctyl)benzene has a molecular weight of 460.34 g/mol, XLogP of 8.24, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(8-bromooctyl)benzene is sourced from PubChem (CID 19907449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).