2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one

C12H13Cl3O — CID 19347636

IUPAC2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(Cl)(Cl)C(=O)c1ccccc1Cl
InChIInChI=1S/C12H13Cl3O/c1-11(2,3)12(14,15)10(16)8-6-4-5-7-9(8)13/h4-7H,1-3H3
InChIKeyWIFDYYFPAZZXJC-UHFFFAOYSA-N
MW279.59 g/mol
LogP4.74
Rot. Bonds2

About 2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one

2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one (PubChem CID 19347636) has the molecular formula C12H13Cl3O and a molecular weight of 279.59 g/mol. Its IUPAC name is 2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one
PubChem CID19347636
Molecular FormulaC12H13Cl3O
Molecular Weight279.59 g/mol
Exact Mass278.00
IUPAC Name2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(Cl)(Cl)C(=O)c1ccccc1Cl
InChIInChI=1S/C12H13Cl3O/c1-11(2,3)12(14,15)10(16)8-6-4-5-7-9(8)13/h4-7H,1-3H3
InChIKeyWIFDYYFPAZZXJC-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.59
LogP ≤ 54.74
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-amino-1-(2-chlorophenyl)-2-methylpropan-1-one
CID 82282086
1-(2-chlorophenyl)-2-(ethylamino)-2-methylpropan-1-one
CID 97356118
1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-one
CID 116746687
2-amino-1-(2-chlorophenyl)-2-methylpentan-1-one
CID 116556904
ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
CID 22664966
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
1-(2-chlorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one
CID 79062329
tert-butyl N-(2-chlorobenzoyl)carbamate
CID 140878254
(2-tert-butylphenyl)-(2-chlorophenyl)methanone
CID 14145194
2-chlorobenzoyl chloride;iron;1,2-xylene
CID 174484183
2-chloro-N'-(2,2-dimethylpropanoyl)benzohydrazide
CID 4927487
2-chlorobenzoyl chloride;phosphoric acid
CID 174968517

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one (CID 19347636) is 2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one is CC(C)(C)C(Cl)(Cl)C(=O)c1ccccc1Cl.
What is the InChIKey of 2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one?
The InChIKey is WIFDYYFPAZZXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O/c1-11(2,3)12(14,15)10(16)8-6-4-5-7-9(8)13/h4-7H,1-3H3.
What are the key properties of 2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one?
2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one has a molecular weight of 279.59 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(2-chlorophenyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 19347636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).