1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole

C13H15BrN2 — CID 168761382

IUPAC1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole
SMILES[2H]c1ncn(-c2cc(Br)cc(C(C)(C)C)c2)c1[2H]
InChIInChI=1S/C13H15BrN2/c1-13(2,3)10-6-11(14)8-12(7-10)16-5-4-15-9-16/h4-9H,1-3H3/i4D,5D
InChIKeyOYKQNEPSFWEICJ-KFRNQKGQSA-N
MW281.19 g/mol
LogP3.93
Rot. Bonds1

About 1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole

1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole (PubChem CID 168761382) has the molecular formula C13H15BrN2 and a molecular weight of 281.19 g/mol. Its IUPAC name is 1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole.

Molecular Properties

Compound Name1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole
PubChem CID168761382
Molecular FormulaC13H15BrN2
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole
SMILES[2H]c1ncn(-c2cc(Br)cc(C(C)(C)C)c2)c1[2H]
InChIInChI=1S/C13H15BrN2/c1-13(2,3)10-6-11(14)8-12(7-10)16-5-4-15-9-16/h4-9H,1-3H3/i4D,5D
InChIKeyOYKQNEPSFWEICJ-KFRNQKGQSA-N
XLogP3.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole?
The IUPAC name of 1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole (CID 168761382) is 1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole.
What is the SMILES notation for 1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole?
The canonical SMILES for 1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole is [2H]c1ncn(-c2cc(Br)cc(C(C)(C)C)c2)c1[2H].
What is the InChIKey of 1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole?
The InChIKey is OYKQNEPSFWEICJ-KFRNQKGQSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-13(2,3)10-6-11(14)8-12(7-10)16-5-4-15-9-16/h4-9H,1-3H3/i4D,5D.
What are the key properties of 1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole?
1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole has a molecular weight of 281.19 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-tert-butylphenyl)-4,5-dideuterioimidazole is sourced from PubChem (CID 168761382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).