ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate

C13H12ClF3O3 — CID 134644953

IUPACethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1C(Cl)C(C)=O
InChIInChI=1S/C13H12ClF3O3/c1-3-20-12(19)9-5-4-8(13(15,16)17)6-10(9)11(14)7(2)18/h4-6,11H,3H2,1-2H3
InChIKeyOEGZLQWFBSPFEX-UHFFFAOYSA-N
MW308.68 g/mol
LogP3.75
Rot. Bonds4

About ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate

ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate (PubChem CID 134644953) has the molecular formula C13H12ClF3O3 and a molecular weight of 308.68 g/mol. Its IUPAC name is ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
PubChem CID134644953
Molecular FormulaC13H12ClF3O3
Molecular Weight308.68 g/mol
Exact Mass308.04
IUPAC Nameethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1C(Cl)C(C)=O
InChIInChI=1S/C13H12ClF3O3/c1-3-20-12(19)9-5-4-8(13(15,16)17)6-10(9)11(14)7(2)18/h4-6,11H,3H2,1-2H3
InChIKeyOEGZLQWFBSPFEX-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate
CID 134644454
1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one
CID 166640934
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate
CID 134642603
ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134644937
ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
CID 134645099
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303
ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate
CID 155452790

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate (CID 134644953) is ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)cc1C(Cl)C(C)=O.
What is the InChIKey of ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate?
The InChIKey is OEGZLQWFBSPFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3O3/c1-3-20-12(19)9-5-4-8(13(15,16)17)6-10(9)11(14)7(2)18/h4-6,11H,3H2,1-2H3.
What are the key properties of ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate?
ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate has a molecular weight of 308.68 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 134644953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).