methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate

C9H3F14NO3 — CID 14474374

IUPACmethyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate
SMILESCOC(=O)C(F)(F)C(F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C9H3F14NO3/c1-26-2(25)3(10,11)4(12,5(13,14)15)24-6(16,17)8(20,21)27-9(22,23)7(24,18)19/h1H3
InChIKeyYYEOJGUIOAAALC-UHFFFAOYSA-N
MW439.10 g/mol
LogP3.73
Rot. Bonds3

About methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate

methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate (PubChem CID 14474374) has the molecular formula C9H3F14NO3 and a molecular weight of 439.10 g/mol. Its IUPAC name is methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate
PubChem CID14474374
Molecular FormulaC9H3F14NO3
Molecular Weight439.10 g/mol
Exact Mass438.99
IUPAC Namemethyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate
SMILESCOC(=O)C(F)(F)C(F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C9H3F14NO3/c1-26-2(25)3(10,11)4(12,5(13,14)15)24-6(16,17)8(20,21)27-9(22,23)7(24,18)19/h1H3
InChIKeyYYEOJGUIOAAALC-UHFFFAOYSA-N
XLogP3.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.10
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate?
The IUPAC name of methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate (CID 14474374) is methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate.
What is the SMILES notation for methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate?
The canonical SMILES for methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate is COC(=O)C(F)(F)C(F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F.
What is the InChIKey of methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate?
The InChIKey is YYEOJGUIOAAALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F14NO3/c1-26-2(25)3(10,11)4(12,5(13,14)15)24-6(16,17)8(20,21)27-9(22,23)7(24,18)19/h1H3.
What are the key properties of methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate?
methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate has a molecular weight of 439.10 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,4,4,4-hexafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)butanoate is sourced from PubChem (CID 14474374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).