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

C12H14Cl2O — CID 24724058

IUPAC1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O/c1-4-12(2,3)11(15)8-5-6-9(13)10(14)7-8/h5-7H,4H2,1-3H3
InChIKeyQQRKBQKCRJZYAM-UHFFFAOYSA-N
MW245.15 g/mol
LogP4.61
Rot. Bonds3

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

1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one (PubChem CID 24724058) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one
PubChem CID24724058
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O/c1-4-12(2,3)11(15)8-5-6-9(13)10(14)7-8/h5-7H,4H2,1-3H3
InChIKeyQQRKBQKCRJZYAM-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

3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one
CID 146008337
1-(3,4-dichlorophenyl)-2-(diethylamino)-2-ethylbutan-1-one
CID 79061193
1-(3,4-dichlorophenyl)-2-methoxy-2-methylpropan-1-one
CID 79198318
1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724057
2,2-dimethyl-1-(4-propan-2-ylphenyl)butan-1-one
CID 62678406
1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 24724011
2,2-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
CID 62679922
3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089519
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
CID 146008490
4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one
CID 116916367
1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one
CID 24724053

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one (CID 24724058) is 1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one?
The InChIKey is QQRKBQKCRJZYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-4-12(2,3)11(15)8-5-6-9(13)10(14)7-8/h5-7H,4H2,1-3H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one?
1-(3,4-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-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 24724058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).