1-bromo-4-hexadecylbenzene

C22H37Br — CID 598602

IUPAC1-bromo-4-hexadecylbenzene
SMILESCCCCCCCCCCCCCCCCc1ccc(Br)cc1
InChIInChI=1S/C22H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(23)20-18-21/h17-20H,2-16H2,1H3
InChIKeyUWZYHHMSEIANER-UHFFFAOYSA-N
MW381.44 g/mol
LogP8.47
Rot. Bonds15

About 1-bromo-4-hexadecylbenzene

1-bromo-4-hexadecylbenzene (PubChem CID 598602) has the molecular formula C22H37Br and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-bromo-4-hexadecylbenzene.

Molecular Properties

Compound Name1-bromo-4-hexadecylbenzene
PubChem CID598602
Molecular FormulaC22H37Br
Molecular Weight381.44 g/mol
Exact Mass380.21
IUPAC Name1-bromo-4-hexadecylbenzene
SMILESCCCCCCCCCCCCCCCCc1ccc(Br)cc1
InChIInChI=1S/C22H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(23)20-18-21/h17-20H,2-16H2,1H3
InChIKeyUWZYHHMSEIANER-UHFFFAOYSA-N
XLogP8.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 58.47
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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Related Compounds

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CID 15120506
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CID 71337489
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CID 71382203
2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 59147599
1-butyl-4-nonylbenzene
CID 59545302
1-(2-bromoethyl)-4-decylbenzene
CID 70453406
2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole
CID 23522268
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
CID 129157265
1-methyl-4-octylbenzene
CID 11052746
1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline
CID 159548362

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-hexadecylbenzene?
The IUPAC name of 1-bromo-4-hexadecylbenzene (CID 598602) is 1-bromo-4-hexadecylbenzene.
What is the SMILES notation for 1-bromo-4-hexadecylbenzene?
The canonical SMILES for 1-bromo-4-hexadecylbenzene is CCCCCCCCCCCCCCCCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-hexadecylbenzene?
The InChIKey is UWZYHHMSEIANER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(23)20-18-21/h17-20H,2-16H2,1H3.
What are the key properties of 1-bromo-4-hexadecylbenzene?
1-bromo-4-hexadecylbenzene has a molecular weight of 381.44 g/mol, XLogP of 8.47, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-hexadecylbenzene is sourced from PubChem (CID 598602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).