2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one

C13H15BrCl2O — CID 13034852

IUPAC2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(Br)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15BrCl2O/c1-13(2,3)12(17)10(14)6-8-4-5-9(15)7-11(8)16/h4-5,7,10H,6H2,1-3H3
InChIKeyKYOUNYVAUXSQHJ-UHFFFAOYSA-N
MW338.07 g/mol
LogP4.91
Rot. Bonds3

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

2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one (PubChem CID 13034852) has the molecular formula C13H15BrCl2O and a molecular weight of 338.07 g/mol. Its IUPAC name is 2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one
PubChem CID13034852
Molecular FormulaC13H15BrCl2O
Molecular Weight338.07 g/mol
Exact Mass335.97
IUPAC Name2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(Br)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15BrCl2O/c1-13(2,3)12(17)10(14)6-8-4-5-9(15)7-11(8)16/h4-5,7,10H,6H2,1-3H3
InChIKeyKYOUNYVAUXSQHJ-UHFFFAOYSA-N
XLogP4.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.07
LogP ≤ 54.91
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-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
CID 63489757
2-bromo-1-(2-fluoro-4-methylphenyl)-4,4-dimethylpentan-3-one
CID 55071639
2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 62394652
(2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12774211
2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 62393729
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene
CID 83142051
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383
1-(2,4-dichlorophenyl)-3,3-dimethylbutan-2-amine
CID 62395202
2-chloro-3-(2,4-dichlorophenyl)propanoyl chloride
CID 21488826
1,3-bis(2,4-dichlorophenyl)propan-2-ol
CID 63410533
4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81008936
2-chloro-3-(2,4-dichlorophenyl)propanamide
CID 82054649

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one (CID 13034852) is 2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C(Br)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one?
The InChIKey is KYOUNYVAUXSQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2O/c1-13(2,3)12(17)10(14)6-8-4-5-9(15)7-11(8)16/h4-5,7,10H,6H2,1-3H3.
What are the key properties of 2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one?
2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one has a molecular weight of 338.07 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 13034852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).