2,2-bis(2,2,2-tribromoethoxy)ethylbenzene

C12H12Br6O2 — CID 54304423

IUPAC2,2-bis(2,2,2-tribromoethoxy)ethylbenzene
SMILESBrC(Br)(Br)COC(Cc1ccccc1)OCC(Br)(Br)Br
InChIInChI=1S/C12H12Br6O2/c13-11(14,15)7-19-10(20-8-12(16,17)18)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeySGMUVNNRKQOKMT-UHFFFAOYSA-N
MW667.65 g/mol
LogP6.27
Rot. Bonds6

About 2,2-bis(2,2,2-tribromoethoxy)ethylbenzene

2,2-bis(2,2,2-tribromoethoxy)ethylbenzene (PubChem CID 54304423) has the molecular formula C12H12Br6O2 and a molecular weight of 667.65 g/mol. Its IUPAC name is 2,2-bis(2,2,2-tribromoethoxy)ethylbenzene.

Molecular Properties

Compound Name2,2-bis(2,2,2-tribromoethoxy)ethylbenzene
PubChem CID54304423
Molecular FormulaC12H12Br6O2
Molecular Weight667.65 g/mol
Exact Mass661.59
IUPAC Name2,2-bis(2,2,2-tribromoethoxy)ethylbenzene
SMILESBrC(Br)(Br)COC(Cc1ccccc1)OCC(Br)(Br)Br
InChIInChI=1S/C12H12Br6O2/c13-11(14,15)7-19-10(20-8-12(16,17)18)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeySGMUVNNRKQOKMT-UHFFFAOYSA-N
XLogP6.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.65
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenylpropan-2-ylsilane
CID 123615026
1,3-diphenylpropan-2-ylazanium chloride
CID 67842912
[(2R)-2-chloro-2-[(1S)-1-chloro-2-phenylethoxy]ethyl]benzene
CID 98043941
2,2-di(undecoxy)ethylbenzene
CID 3023162
(2-bromo-2-ethoxyethyl)benzene
CID 18694508
[2-[2,3-di(propan-2-yloxy)propoxy]-2-ethoxyethyl]benzene
CID 145053413
[3-chloro-2-(1-chloro-3-phenylpropan-2-yl)oxypropyl]benzene
CID 141203341
(1R)-1-bromo-2-phenylethanamine
CID 164702405
1,6-diphenylhexane-2,5-diol
CID 15072586
2-phenyl-1-(1-phenylpropan-2-yloxy)propan-2-ol
CID 67382362
N-methoxy-1-phenylbutan-2-amine
CID 82707148
(2-ethoxy-2-phenoxyethyl)benzene
CID 54511534

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,2,2-tribromoethoxy)ethylbenzene?
The IUPAC name of 2,2-bis(2,2,2-tribromoethoxy)ethylbenzene (CID 54304423) is 2,2-bis(2,2,2-tribromoethoxy)ethylbenzene.
What is the SMILES notation for 2,2-bis(2,2,2-tribromoethoxy)ethylbenzene?
The canonical SMILES for 2,2-bis(2,2,2-tribromoethoxy)ethylbenzene is BrC(Br)(Br)COC(Cc1ccccc1)OCC(Br)(Br)Br.
What is the InChIKey of 2,2-bis(2,2,2-tribromoethoxy)ethylbenzene?
The InChIKey is SGMUVNNRKQOKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br6O2/c13-11(14,15)7-19-10(20-8-12(16,17)18)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 2,2-bis(2,2,2-tribromoethoxy)ethylbenzene?
2,2-bis(2,2,2-tribromoethoxy)ethylbenzene has a molecular weight of 667.65 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,2,2-tribromoethoxy)ethylbenzene is sourced from PubChem (CID 54304423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).