1-(3,4-dichlorophenyl)-2-methylbutan-1-one

C11H12Cl2O — CID 43344477

IUPAC1-(3,4-dichlorophenyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O/c1-3-7(2)11(14)8-4-5-9(12)10(13)6-8/h4-7H,3H2,1-2H3
InChIKeyFQXAJPMDRHRVFS-UHFFFAOYSA-N
MW231.12 g/mol
LogP4.22
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-2-methylbutan-1-one

1-(3,4-dichlorophenyl)-2-methylbutan-1-one (PubChem CID 43344477) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-methylbutan-1-one
PubChem CID43344477
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name1-(3,4-dichlorophenyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O/c1-3-7(2)11(14)8-4-5-9(12)10(13)6-8/h4-7H,3H2,1-2H3
InChIKeyFQXAJPMDRHRVFS-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
1-(3,4-dichlorophenyl)-4-methylhexan-1-one
CID 166727807
1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923350
4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322800
1-(3,4-dichlorophenyl)-2-(propylamino)propan-1-one
CID 82100707
2-amino-1-(3,4-dichlorophenyl)-4-methylpentan-1-one
CID 116553625
2-(butylamino)-1-(3,4-dichlorophenyl)propan-1-one
CID 82100709
1-(3-chloro-4-iodophenyl)-2-methylpentan-1-one
CID 107891422
2-amino-1-(3,4-dichlorophenyl)hexan-1-one
CID 116556832
1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
CID 107996960
1-(4-acetylphenyl)-2-methylbutan-1-one;ethane
CID 178178337

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-methylbutan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-methylbutan-1-one (CID 43344477) is 1-(3,4-dichlorophenyl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-methylbutan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-methylbutan-1-one is CCC(C)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-methylbutan-1-one?
The InChIKey is FQXAJPMDRHRVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-3-7(2)11(14)8-4-5-9(12)10(13)6-8/h4-7H,3H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2-methylbutan-1-one?
1-(3,4-dichlorophenyl)-2-methylbutan-1-one has a molecular weight of 231.12 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-methylbutan-1-one is sourced from PubChem (CID 43344477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).