1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene

C15H15Br — CID 164847127

IUPAC1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene
SMILES[2H]c1c([2H])c([2H])c(C(C)(C)c2c([2H])c([2H])c([2H])c(Br)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C15H15Br/c1-15(2,12-7-4-3-5-8-12)13-9-6-10-14(16)11-13/h3-11H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D
InChIKeyIWIFOMIXTHQRNJ-MFPZSLDBSA-N
MW284.24 g/mol
LogP4.78
Rot. Bonds2

About 1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene

1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene (PubChem CID 164847127) has the molecular formula C15H15Br and a molecular weight of 284.24 g/mol. Its IUPAC name is 1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene
PubChem CID164847127
Molecular FormulaC15H15Br
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene
SMILES[2H]c1c([2H])c([2H])c(C(C)(C)c2c([2H])c([2H])c([2H])c(Br)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C15H15Br/c1-15(2,12-7-4-3-5-8-12)13-9-6-10-14(16)11-13/h3-11H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D
InChIKeyIWIFOMIXTHQRNJ-MFPZSLDBSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene?
The IUPAC name of 1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene (CID 164847127) is 1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene.
What is the SMILES notation for 1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene?
The canonical SMILES for 1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene is [2H]c1c([2H])c([2H])c(C(C)(C)c2c([2H])c([2H])c([2H])c(Br)c2[2H])c([2H])c1[2H].
What is the InChIKey of 1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene?
The InChIKey is IWIFOMIXTHQRNJ-MFPZSLDBSA-N. The full InChI is InChI=1S/C15H15Br/c1-15(2,12-7-4-3-5-8-12)13-9-6-10-14(16)11-13/h3-11H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D.
What are the key properties of 1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene?
1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene has a molecular weight of 284.24 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,4,6-tetradeuterio-5-[2-(2,3,4,5,6-pentadeuteriophenyl)propan-2-yl]benzene is sourced from PubChem (CID 164847127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).