1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene

C19H30Br2 — CID 79445897

IUPAC1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
SMILESCCCCCCCCCC(CBr)(CBr)c1ccc(C)cc1
InChIInChI=1S/C19H30Br2/c1-3-4-5-6-7-8-9-14-19(15-20,16-21)18-12-10-17(2)11-13-18/h10-13H,3-9,14-16H2,1-2H3
InChIKeyRWWGYDPHRFNFQS-UHFFFAOYSA-N
MW418.26 g/mol
LogP7.16
Rot. Bonds11

About 1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene

1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene (PubChem CID 79445897) has the molecular formula C19H30Br2 and a molecular weight of 418.26 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
PubChem CID79445897
Molecular FormulaC19H30Br2
Molecular Weight418.26 g/mol
Exact Mass416.07
IUPAC Name1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
SMILESCCCCCCCCCC(CBr)(CBr)c1ccc(C)cc1
InChIInChI=1S/C19H30Br2/c1-3-4-5-6-7-8-9-14-19(15-20,16-21)18-12-10-17(2)11-13-18/h10-13H,3-9,14-16H2,1-2H3
InChIKeyRWWGYDPHRFNFQS-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.26
LogP ≤ 57.16
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-bromo-2-(bromomethyl)heptan-2-yl]-4-methylbenzene
CID 79455568
2-heptyl-2-(4-methylphenyl)propane-1,3-diol
CID 79450135
1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
CID 79447900
2-(aminomethyl)-2-(4-methylphenyl)undecan-1-ol
CID 106508544
2-butyl-2-(4-methylphenyl)propane-1,3-diol
CID 79449599
2-(4-methylphenyl)octan-2-ol
CID 65144778
1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene
CID 79455970
1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene
CID 79456306
trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride
CID 20533310
1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene
CID 79453845
1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-4-methylbenzene
CID 112592553
1-bromo-4-[1-chloro-2-(chloromethyl)decan-2-yl]benzene
CID 79453166

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene (CID 79445897) is 1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene is CCCCCCCCCC(CBr)(CBr)c1ccc(C)cc1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene?
The InChIKey is RWWGYDPHRFNFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30Br2/c1-3-4-5-6-7-8-9-14-19(15-20,16-21)18-12-10-17(2)11-13-18/h10-13H,3-9,14-16H2,1-2H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene?
1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene has a molecular weight of 418.26 g/mol, XLogP of 7.16, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene is sourced from PubChem (CID 79445897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).