1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one

C12H14Cl2O — CID 24724057

IUPAC1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2O/c1-4-12(2,3)11(15)9-7-8(13)5-6-10(9)14/h5-7H,4H2,1-3H3
InChIKeyWFJUJFHEUKJXLV-UHFFFAOYSA-N
MW245.15 g/mol
LogP4.61
Rot. Bonds3

About 1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one

1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one (PubChem CID 24724057) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one
PubChem CID24724057
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2O/c1-4-12(2,3)11(15)9-7-8(13)5-6-10(9)14/h5-7H,4H2,1-3H3
InChIKeyWFJUJFHEUKJXLV-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-amino-1-(2,5-dichlorophenyl)-2-methylbutan-1-one
CID 116590355
1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylbutan-1-one
CID 107475777
1-(2,5-dichlorophenyl)-2-(diethylamino)-2-methylpropan-1-one
CID 79053041
1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724058
N-(2,5-dichlorophenyl)-2,2-dimethylbutanamide
CID 4629651
1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one
CID 62677830
2,5-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089510
1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
1-(2,5-dichlorophenyl)-2-hydroxybutan-1-one
CID 103452878
2,5-dichloro-N-(3-chloro-2,2-dimethylpropyl)benzamide
CID 115364431
N-(3-bromo-2,2-dimethylpropyl)-2,5-dichlorobenzamide
CID 115364763
2-amino-1-(4-chloro-2-fluorophenyl)-2-methylbutan-1-one
CID 116590524

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one (CID 24724057) is 1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one?
The InChIKey is WFJUJFHEUKJXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-4-12(2,3)11(15)9-7-8(13)5-6-10(9)14/h5-7H,4H2,1-3H3.
What are the key properties of 1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one?
1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one has a molecular weight of 245.15 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 24724057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).