2,2,2-trichloro-1-(4-ethylphenyl)ethanone

C10H9Cl3O — CID 11054111

IUPAC2,2,2-trichloro-1-(4-ethylphenyl)ethanone
SMILESCCc1ccc(C(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C10H9Cl3O/c1-2-7-3-5-8(6-4-7)9(14)10(11,12)13/h3-6H,2H2,1H3
InChIKeyZLAUQUOYAJRTJF-UHFFFAOYSA-N
MW251.54 g/mol
LogP3.80
Rot. Bonds2

About 2,2,2-trichloro-1-(4-ethylphenyl)ethanone

2,2,2-trichloro-1-(4-ethylphenyl)ethanone (PubChem CID 11054111) has the molecular formula C10H9Cl3O and a molecular weight of 251.54 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(4-ethylphenyl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(4-ethylphenyl)ethanone
PubChem CID11054111
Molecular FormulaC10H9Cl3O
Molecular Weight251.54 g/mol
Exact Mass249.97
IUPAC Name2,2,2-trichloro-1-(4-ethylphenyl)ethanone
SMILESCCc1ccc(C(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C10H9Cl3O/c1-2-7-3-5-8(6-4-7)9(14)10(11,12)13/h3-6H,2H2,1H3
InChIKeyZLAUQUOYAJRTJF-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.54
LogP ≤ 53.80
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-ethylbenzoic acid;formaldehyde
CID 155718391
4-ethylbenzoyl iodide
CID 89147367
4-ethylphenol;4-hydroxybenzoic acid
CID 158740772
1-(4-ethylphenyl)-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 64759583
potassium 4-ethylbenzoate
CID 23708087
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
barium(2+);bis(4-ethylbenzoate)
CID 101299929
1-(4-ethylphenyl)-2-ethylsulfinylpropan-1-one
CID 64639873
1-[4-[4-(4-ethylphenyl)phenyl]phenyl]ethanone
CID 24807530
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
1-(4-ethylphenyl)-4,4-dimethylpentan-1-one
CID 62621696
4-[2-(4-ethylphenyl)hydrazinyl]benzoic acid
CID 175195414

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(4-ethylphenyl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(4-ethylphenyl)ethanone (CID 11054111) is 2,2,2-trichloro-1-(4-ethylphenyl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(4-ethylphenyl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(4-ethylphenyl)ethanone is CCc1ccc(C(=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2,2,2-trichloro-1-(4-ethylphenyl)ethanone?
The InChIKey is ZLAUQUOYAJRTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O/c1-2-7-3-5-8(6-4-7)9(14)10(11,12)13/h3-6H,2H2,1H3.
What are the key properties of 2,2,2-trichloro-1-(4-ethylphenyl)ethanone?
2,2,2-trichloro-1-(4-ethylphenyl)ethanone has a molecular weight of 251.54 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(4-ethylphenyl)ethanone is sourced from PubChem (CID 11054111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).