ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate

C13H12ClF3O4 — CID 134644964

IUPACethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cccc(OC(F)(F)F)c1C(=O)C(C)Cl
InChIInChI=1S/C13H12ClF3O4/c1-3-20-12(19)8-5-4-6-9(21-13(15,16)17)10(8)11(18)7(2)14/h4-7H,3H2,1-2H3
InChIKeyPWKTVYBYHCWWIC-UHFFFAOYSA-N
MW324.68 g/mol
LogP3.57
Rot. Bonds5

About ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate

ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate (PubChem CID 134644964) has the molecular formula C13H12ClF3O4 and a molecular weight of 324.68 g/mol. Its IUPAC name is ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate
PubChem CID134644964
Molecular FormulaC13H12ClF3O4
Molecular Weight324.68 g/mol
Exact Mass324.04
IUPAC Nameethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cccc(OC(F)(F)F)c1C(=O)C(C)Cl
InChIInChI=1S/C13H12ClF3O4/c1-3-20-12(19)8-5-4-6-9(21-13(15,16)17)10(8)11(18)7(2)14/h4-7H,3H2,1-2H3
InChIKeyPWKTVYBYHCWWIC-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)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

ethyl 2-(2-chloropropanoyl)-3-methylbenzoate
CID 134631728
ethyl 3-(bromomethyl)-2-(2-chloropropanoyl)benzoate
CID 134648939
2-chloro-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134619510
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
2-chloro-1-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619492
ethyl 3-(2-chloropropanoyl)-2-iodobenzoate
CID 134642706
2-chloro-1-[3-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619579
ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate
CID 134643441
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134632735
ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate
CID 29272013
2-chloro-1-[3-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134617645
ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134640787

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate (CID 134644964) is ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate is CCOC(=O)c1cccc(OC(F)(F)F)c1C(=O)C(C)Cl.
What is the InChIKey of ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate?
The InChIKey is PWKTVYBYHCWWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3O4/c1-3-20-12(19)8-5-4-6-9(21-13(15,16)17)10(8)11(18)7(2)14/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate?
ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate has a molecular weight of 324.68 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134644964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).