ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate

C15H15F4NO4 — CID 151189617

IUPACethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F4NO4/c1-2-24-14(22)13(21)9-7-10(15(17,18)19)12(11(16)8-9)20-3-5-23-6-4-20/h7-8H,2-6H2,1H3
InChIKeyNGAMLCOPZBRHBS-UHFFFAOYSA-N
MW349.28 g/mol
LogP2.43
Rot. Bonds4

About ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate

ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate (PubChem CID 151189617) has the molecular formula C15H15F4NO4 and a molecular weight of 349.28 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate
PubChem CID151189617
Molecular FormulaC15H15F4NO4
Molecular Weight349.28 g/mol
Exact Mass349.09
IUPAC Nameethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F4NO4/c1-2-24-14(22)13(21)9-7-10(15(17,18)19)12(11(16)8-9)20-3-5-23-6-4-20/h7-8H,2-6H2,1H3
InChIKeyNGAMLCOPZBRHBS-UHFFFAOYSA-N
XLogP2.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate (CID 151189617) is ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)c(N2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate?
The InChIKey is NGAMLCOPZBRHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NO4/c1-2-24-14(22)13(21)9-7-10(15(17,18)19)12(11(16)8-9)20-3-5-23-6-4-20/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate?
ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate has a molecular weight of 349.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-4-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 151189617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).