methyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate

C9H3F14NO3 — CID 145067994

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

About methyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate

methyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate (PubChem CID 145067994) has the molecular formula C9H3F14NO3 and a molecular weight of 439.10 g/mol. Its IUPAC name is methyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Namemethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate
PubChem CID145067994
Molecular FormulaC9H3F14NO3
Molecular Weight439.10 g/mol
Exact Mass438.99
IUPAC Namemethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate
SMILESCOC(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C9H3F14NO3/c1-26-2(25)3(10,4(11,12)13)5(14,15)24-6(16,17)8(20,21)27-9(22,23)7(24,18)19/h1H3
InChIKeyGXZXWUQTGGNCKT-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate?
The IUPAC name of methyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate (CID 145067994) is methyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate.
What is the SMILES notation for methyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate?
The canonical SMILES for methyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate is COC(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F.
What is the InChIKey of methyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate?
The InChIKey is GXZXWUQTGGNCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F14NO3/c1-26-2(25)3(10,4(11,12)13)5(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-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate?
methyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate 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-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate is sourced from PubChem (CID 145067994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).