ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate

C18H19F6NO4 — CID 551163

IUPACethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N1CCOC(c2ccccc2)C1C
InChIInChI=1S/C18H19F6NO4/c1-3-28-15(27)17(21,22)18(23,24)16(19,20)14(26)25-9-10-29-13(11(25)2)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3
InChIKeyYBKSKIKJGCILOY-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.44
Rot. Bonds6

About ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate

ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate (PubChem CID 551163) has the molecular formula C18H19F6NO4 and a molecular weight of 427.34 g/mol. Its IUPAC name is ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate
PubChem CID551163
Molecular FormulaC18H19F6NO4
Molecular Weight427.34 g/mol
Exact Mass427.12
IUPAC Nameethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N1CCOC(c2ccccc2)C1C
InChIInChI=1S/C18H19F6NO4/c1-3-28-15(27)17(21,22)18(23,24)16(19,20)14(26)25-9-10-29-13(11(25)2)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3
InChIKeyYBKSKIKJGCILOY-UHFFFAOYSA-N
XLogP3.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate with MolForge

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Related Compounds

1-(2,6-Difluorophenyl)-2-morpholino-2-oxoethyl acetate
CID 3781514
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CID 44358314
Methyl 5-oxo-5-(1-phenylmethoxyhexadecan-2-ylamino)pentanoate
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CID 15547570
(2R,3R)-3-Fluoro-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester
CID 68284516
3,3-Difluoropyrrolidine-1,2-dicarboxylic acid 1-benzyl 2-tert-butyl ester
CID 118865475
1-Benzyl 2-ethyl piperidine-1,2-dicarboxylate
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Phenylpropanolamine, N,O-bis(heptafluorobutyryl) deriv.
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Ephedrine,N,O-bis(heptafluorobutyryl) deriv.
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Phenmetrazine N-TFA
CID 91752749
2-[Acetyl(methyl)amino]-1-phenylpropyl acetate
CID 547367

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate?
The IUPAC name of ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate (CID 551163) is ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate.
What is the SMILES notation for ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate?
The canonical SMILES for ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate is CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N1CCOC(c2ccccc2)C1C.
What is the InChIKey of ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate?
The InChIKey is YBKSKIKJGCILOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO4/c1-3-28-15(27)17(21,22)18(23,24)16(19,20)14(26)25-9-10-29-13(11(25)2)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate?
ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate has a molecular weight of 427.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3,4,4-hexafluoro-5-(3-methyl-2-phenylmorpholin-4-yl)-5-oxopentanoate is sourced from PubChem (CID 551163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).