2-bromotridecylbenzene

C19H31Br — CID 65427778

IUPAC2-bromotridecylbenzene
SMILESCCCCCCCCCCCC(Br)Cc1ccccc1
InChIInChI=1S/C19H31Br/c1-2-3-4-5-6-7-8-9-13-16-19(20)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3
InChIKeyGGOMDYNPYOSQEP-UHFFFAOYSA-N
MW339.36 g/mol
LogP6.91
Rot. Bonds12

About 2-bromotridecylbenzene

2-bromotridecylbenzene (PubChem CID 65427778) has the molecular formula C19H31Br and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-bromotridecylbenzene.

Molecular Properties

Compound Name2-bromotridecylbenzene
PubChem CID65427778
Molecular FormulaC19H31Br
Molecular Weight339.36 g/mol
Exact Mass338.16
IUPAC Name2-bromotridecylbenzene
SMILESCCCCCCCCCCCC(Br)Cc1ccccc1
InChIInChI=1S/C19H31Br/c1-2-3-4-5-6-7-8-9-13-16-19(20)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3
InChIKeyGGOMDYNPYOSQEP-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.36
LogP ≤ 56.91
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-(2-bromodecyl)-4-methylbenzene
CID 65427581
2-benzyltetradecylbenzene
CID 22920205
[(2S)-2-bromo-7-[(6S)-6-bromo-7-phenylheptoxy]heptyl]benzene
CID 98097112
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
N-methyl-1-phenyldecan-2-amine
CID 63412341
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
1-[4-(2-bromooctyl)phenyl]ethanone
CID 70126047
1-phenylundecan-2-ylbenzene
CID 22919994
1-phenyltridecan-2-ylbenzene
CID 22919631
3-(2-bromotridecyl)thiophene
CID 65428156
3-(2-bromoicosyl)thiophene
CID 89438780
ethane;2-methylheptylbenzene
CID 142204161

Frequently Asked Questions

What is the IUPAC name of 2-bromotridecylbenzene?
The IUPAC name of 2-bromotridecylbenzene (CID 65427778) is 2-bromotridecylbenzene.
What is the SMILES notation for 2-bromotridecylbenzene?
The canonical SMILES for 2-bromotridecylbenzene is CCCCCCCCCCCC(Br)Cc1ccccc1.
What is the InChIKey of 2-bromotridecylbenzene?
The InChIKey is GGOMDYNPYOSQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31Br/c1-2-3-4-5-6-7-8-9-13-16-19(20)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3.
What are the key properties of 2-bromotridecylbenzene?
2-bromotridecylbenzene has a molecular weight of 339.36 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromotridecylbenzene is sourced from PubChem (CID 65427778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).