2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one

C12H14Cl2O — CID 146005576

IUPAC2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one
SMILESCCC(Cl)C(=O)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C12H14Cl2O/c1-4-10(13)12(15)9-5-7(2)11(14)8(3)6-9/h5-6,10H,4H2,1-3H3
InChIKeyZBVNNVFTKJSPDE-UHFFFAOYSA-N
MW245.15 g/mol
LogP4.16
Rot. Bonds3

About 2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one

2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one (PubChem CID 146005576) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one
PubChem CID146005576
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one
SMILESCCC(Cl)C(=O)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C12H14Cl2O/c1-4-10(13)12(15)9-5-7(2)11(14)8(3)6-9/h5-6,10H,4H2,1-3H3
InChIKeyZBVNNVFTKJSPDE-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 54.16
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

2,2-dichloro-1-(4-chloro-3,5-dimethylphenyl)ethanone
CID 130966551
2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one
CID 130820578
1-(4-chloro-3,5-dimethylphenyl)butan-1-one
CID 91656871
2-chloro-1-(4-fluorophenyl)butan-1-one
CID 15459067
1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one
CID 146011121
2-chloro-1-pyridin-3-ylbutan-1-one
CID 19779673
2,2,2-trichloro-1-(4-chloro-3,5-dimethylphenyl)ethanone
CID 146005570
1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one
CID 114329579
(4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate
CID 19170504
(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 40579734
2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 13218780
2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one
CID 146006827

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one?
The IUPAC name of 2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one (CID 146005576) is 2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one.
What is the SMILES notation for 2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one?
The canonical SMILES for 2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one is CCC(Cl)C(=O)c1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one?
The InChIKey is ZBVNNVFTKJSPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-4-10(13)12(15)9-5-7(2)11(14)8(3)6-9/h5-6,10H,4H2,1-3H3.
What are the key properties of 2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one?
2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one has a molecular weight of 245.15 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-chloro-3,5-dimethylphenyl)butan-1-one is sourced from PubChem (CID 146005576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).