2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one

C12H13BrO — CID 169435084

IUPAC2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one
SMILES[2H]c1c([2H])c(C2CCCCC2=O)c([2H])c([2H])c1Br
InChIInChI=1S/C12H13BrO/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h5-8,11H,1-4H2/i5D,6D,7D,8D
InChIKeyFQJMFYMWRHUBHC-KDWZCNHSSA-N
MW257.16 g/mol
LogP3.68
Rot. Bonds1

About 2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one

2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one (PubChem CID 169435084) has the molecular formula C12H13BrO and a molecular weight of 257.16 g/mol. Its IUPAC name is 2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one
PubChem CID169435084
Molecular FormulaC12H13BrO
Molecular Weight257.16 g/mol
Exact Mass256.04
IUPAC Name2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one
SMILES[2H]c1c([2H])c(C2CCCCC2=O)c([2H])c([2H])c1Br
InChIInChI=1S/C12H13BrO/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h5-8,11H,1-4H2/i5D,6D,7D,8D
InChIKeyFQJMFYMWRHUBHC-KDWZCNHSSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4'-Dibromobenzil
CID 96430
p-Bromoacetophenone
CID 7466
4-Bromobenzophenone
CID 7030
3-Phenylcyclohexanone
CID 273661
4,4'-Dibromobenzophenone
CID 72868
4-Phenylcyclohexanone
CID 78605
4'-Bromochalcone
CID 5355204
4-Bromochalcone
CID 5367147
(2E)-1-(3-Bromophenyl)-3-phenylprop-2-en-1-one
CID 5801435
2-Phenylcyclohexanone
CID 95592
1-Butanone, 1-(4-bromophenyl)-
CID 78680
p-Bromopropiophenone
CID 66312

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one?
The IUPAC name of 2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one (CID 169435084) is 2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one.
What is the SMILES notation for 2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one?
The canonical SMILES for 2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one is [2H]c1c([2H])c(C2CCCCC2=O)c([2H])c([2H])c1Br.
What is the InChIKey of 2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one?
The InChIKey is FQJMFYMWRHUBHC-KDWZCNHSSA-N. The full InChI is InChI=1S/C12H13BrO/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h5-8,11H,1-4H2/i5D,6D,7D,8D.
What are the key properties of 2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one?
2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one has a molecular weight of 257.16 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3,5,6-tetradeuteriophenyl)cyclohexan-1-one is sourced from PubChem (CID 169435084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).