3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one

C13H16Cl2O — CID 146008337

IUPAC3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one
SMILESCCc1cc(C(=O)C(C)(C)CCl)ccc1Cl
InChIInChI=1S/C13H16Cl2O/c1-4-9-7-10(5-6-11(9)15)12(16)13(2,3)8-14/h5-7H,4,8H2,1-3H3
InChIKeyGCAYKUCUFWYPAU-UHFFFAOYSA-N
MW259.18 g/mol
LogP4.35
Rot. Bonds4

About 3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one

3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one (PubChem CID 146008337) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one
PubChem CID146008337
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one
SMILESCCc1cc(C(=O)C(C)(C)CCl)ccc1Cl
InChIInChI=1S/C13H16Cl2O/c1-4-9-7-10(5-6-11(9)15)12(16)13(2,3)8-14/h5-7H,4,8H2,1-3H3
InChIKeyGCAYKUCUFWYPAU-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 54.35
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

4-chloro-3-ethylbenzoic acid
CID 21412279
3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
CID 146008490
1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724058
1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one
CID 130136666
2-bromo-1-(4-chloro-3-ethylphenyl)propan-1-one
CID 131030285
(E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one
CID 130136665
5-(3-chloro-2,2-dimethylpropanoyl)-2-fluorobenzonitrile
CID 130136908
5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one
CID 146008336
1-(4-chloro-3-ethylphenyl)-3-cyclopentylpropan-1-one
CID 146008352
1-(2,5-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724057
1-(4-chloro-3-ethylphenyl)-2-phenylbutan-1-one
CID 146008361
4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid
CID 116918358

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one (CID 146008337) is 3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one is CCc1cc(C(=O)C(C)(C)CCl)ccc1Cl.
What is the InChIKey of 3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one?
The InChIKey is GCAYKUCUFWYPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/c1-4-9-7-10(5-6-11(9)15)12(16)13(2,3)8-14/h5-7H,4,8H2,1-3H3.
What are the key properties of 3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one?
3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one has a molecular weight of 259.18 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-chloro-3-ethylphenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 146008337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).