1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene

C12H8BrCl — CID 169297845

IUPAC1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(Cl)cc(Br)c2)c([2H])c1[2H]
InChIInChI=1S/C12H8BrCl/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H/i1D,2D,3D,4D,5D
InChIKeySJLJTKRBBCLGPR-RALIUCGRSA-N
MW272.58 g/mol
LogP4.77
Rot. Bonds1

About 1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene

1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene (PubChem CID 169297845) has the molecular formula C12H8BrCl and a molecular weight of 272.58 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene
PubChem CID169297845
Molecular FormulaC12H8BrCl
Molecular Weight272.58 g/mol
Exact Mass270.98
IUPAC Name1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(Cl)cc(Br)c2)c([2H])c1[2H]
InChIInChI=1S/C12H8BrCl/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H/i1D,2D,3D,4D,5D
InChIKeySJLJTKRBBCLGPR-RALIUCGRSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-3-(4-bromophenyl)-5-chlorobenzene
CID 134275306
1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene
CID 170663253
1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 88865397
1-bromo-3-(3-chloro-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriobenzene
CID 175970687
1-bromo-3,5-dichloro-2,4,6-trideuteriobenzene
CID 131708601
2-(3-bromo-5-chlorophenyl)naphthalene
CID 141471222
5-(3-bromo-5-chlorophenyl)-2-chloropyridine
CID 164892520
3-bromobicyclo[3.1.0]hexa-1(6),2,4-triene
CID 19746447
3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 171402884
2-bromo-5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazole
CID 107944228
2-(4-bromo-2,3,5,6-tetradeuteriophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 170926644
2-bromo-6-(3-chloro-2,4,5,6-tetradeuteriophenyl)naphthalene
CID 171731254

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene (CID 169297845) is 1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene is [2H]c1c([2H])c([2H])c(-c2cc(Cl)cc(Br)c2)c([2H])c1[2H].
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene?
The InChIKey is SJLJTKRBBCLGPR-RALIUCGRSA-N. The full InChI is InChI=1S/C12H8BrCl/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H/i1D,2D,3D,4D,5D.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene?
1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene has a molecular weight of 272.58 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-2,3,4,5,6-pentadeuteriobenzene is sourced from PubChem (CID 169297845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).