2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate

C11H8Cl4O3 — CID 19860516

IUPAC2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate
SMILESO=C(Cl)Cc1ccccc1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H8Cl4O3/c12-9(16)5-7-3-1-2-4-8(7)10(17)18-6-11(13,14)15/h1-4H,5-6H2
InChIKeyAUVIKZYTUXTZID-UHFFFAOYSA-N
MW329.99 g/mol
LogP3.52
Rot. Bonds4

About 2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate

2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate (PubChem CID 19860516) has the molecular formula C11H8Cl4O3 and a molecular weight of 329.99 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate
PubChem CID19860516
Molecular FormulaC11H8Cl4O3
Molecular Weight329.99 g/mol
Exact Mass327.92
IUPAC Name2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate
SMILESO=C(Cl)Cc1ccccc1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H8Cl4O3/c12-9(16)5-7-3-1-2-4-8(7)10(17)18-6-11(13,14)15/h1-4H,5-6H2
InChIKeyAUVIKZYTUXTZID-UHFFFAOYSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.99
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate
CID 91726282
2-(2-benzoylphenyl)acetyl chloride
CID 139777615
2,2,2-tribromoethyl 2-chlorobenzoate
CID 134101353
2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 58658121
ethyl 2-(2-bromoprop-2-enyl)benzoate
CID 24721796
propyl 2-(methoxymethyl)benzoate
CID 78862382
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
2,2,2-tribromoethyl 2-fluorobenzoate
CID 134101352
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate
CID 54498561
2,2-dimethylpropyl 2-bromobenzoate
CID 603297
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate?
The IUPAC name of 2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate (CID 19860516) is 2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate is O=C(Cl)Cc1ccccc1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate?
The InChIKey is AUVIKZYTUXTZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl4O3/c12-9(16)5-7-3-1-2-4-8(7)10(17)18-6-11(13,14)15/h1-4H,5-6H2.
What are the key properties of 2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate?
2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate has a molecular weight of 329.99 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate is sourced from PubChem (CID 19860516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).