ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate

C15H16ClF3O3 — CID 67402825

IUPACethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CC
InChIInChI=1S/C15H16ClF3O3/c1-3-13(20)10(14(21)22-4-2)7-9-5-6-12(16)11(8-9)15(17,18)19/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyJSDDXJKRHOPOFF-UHFFFAOYSA-N
MW336.74 g/mol
LogP4.06
Rot. Bonds6

About ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate

ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate (PubChem CID 67402825) has the molecular formula C15H16ClF3O3 and a molecular weight of 336.74 g/mol. Its IUPAC name is ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate
PubChem CID67402825
Molecular FormulaC15H16ClF3O3
Molecular Weight336.74 g/mol
Exact Mass336.07
IUPAC Nameethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CC
InChIInChI=1S/C15H16ClF3O3/c1-3-13(20)10(14(21)22-4-2)7-9-5-6-12(16)11(8-9)15(17,18)19/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyJSDDXJKRHOPOFF-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate?
The IUPAC name of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate (CID 67402825) is ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate.
What is the SMILES notation for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate?
The canonical SMILES for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate is CCOC(=O)C(Cc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CC.
What is the InChIKey of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate?
The InChIKey is JSDDXJKRHOPOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3O3/c1-3-13(20)10(14(21)22-4-2)7-9-5-6-12(16)11(8-9)15(17,18)19/h5-6,8,10H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate?
ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate has a molecular weight of 336.74 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-oxopentanoate is sourced from PubChem (CID 67402825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).