1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one

C12H14Cl2O — CID 24724011

IUPAC1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O/c1-12(2,3)7-11(15)8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3
InChIKeyCAFOUHFEDGIZQO-UHFFFAOYSA-N
MW245.15 g/mol
LogP4.61
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one

1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one (PubChem CID 24724011) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
PubChem CID24724011
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O/c1-12(2,3)7-11(15)8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3
InChIKeyCAFOUHFEDGIZQO-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one
CID 116558013
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724058
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 2758063
3,4-dichloro-N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]benzamide
CID 108559223
1-(3-hydroxyphenyl)-3,3-dimethylbutan-1-one
CID 68669606
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636
[3-(3,4-dichlorophenyl)-3-oxopropyl]-dimethylazanium chloride
CID 10968004
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
CID 65091899
N-(2-amino-2-methylpropyl)-3,4-dichlorobenzamide
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CID 26595905

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one (CID 24724011) is 1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one?
The InChIKey is CAFOUHFEDGIZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-12(2,3)7-11(15)8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one?
1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one has a molecular weight of 245.15 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 24724011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).