2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one

C14H18Br2O — CID 82758277

IUPAC2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one
SMILESCc1ccc(Br)c(CC(Br)C(=O)C(C)(C)C)c1
InChIInChI=1S/C14H18Br2O/c1-9-5-6-11(15)10(7-9)8-12(16)13(17)14(2,3)4/h5-7,12H,8H2,1-4H3
InChIKeyXJJFQEHLBRNLNS-UHFFFAOYSA-N
MW362.11 g/mol
LogP4.68
Rot. Bonds3

About 2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one

2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one (PubChem CID 82758277) has the molecular formula C14H18Br2O and a molecular weight of 362.11 g/mol. Its IUPAC name is 2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one
PubChem CID82758277
Molecular FormulaC14H18Br2O
Molecular Weight362.11 g/mol
Exact Mass359.97
IUPAC Name2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one
SMILESCc1ccc(Br)c(CC(Br)C(=O)C(C)(C)C)c1
InChIInChI=1S/C14H18Br2O/c1-9-5-6-11(15)10(7-9)8-12(16)13(17)14(2,3)4/h5-7,12H,8H2,1-4H3
InChIKeyXJJFQEHLBRNLNS-UHFFFAOYSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.11
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(2-fluoro-4-methylphenyl)-4,4-dimethylpentan-3-one
CID 55071639
2-bromo-1-(2-bromo-5-methylphenyl)pentan-3-one
CID 82758482
2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 62394652
2-(2-bromo-5-methylphenyl)acetamide
CID 71440517
1-bromo-2-ethyl-4-methylbenzene;ethane
CID 153401137
2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394273
2-bromo-1-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
CID 63489757
N-(2-bromo-5-methylphenyl)-2,2-dimethylbutanamide
CID 82706728
N-(2-bromo-5-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 103430310
3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
CID 83731619
2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 62394805
N-[(2-bromo-5-methylphenyl)methyl]propan-2-amine
CID 81110490

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one (CID 82758277) is 2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one is Cc1ccc(Br)c(CC(Br)C(=O)C(C)(C)C)c1.
What is the InChIKey of 2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one?
The InChIKey is XJJFQEHLBRNLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O/c1-9-5-6-11(15)10(7-9)8-12(16)13(17)14(2,3)4/h5-7,12H,8H2,1-4H3.
What are the key properties of 2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one?
2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one has a molecular weight of 362.11 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-bromo-5-methylphenyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 82758277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).