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

C7H5F8NO3 — CID 91694256

IUPACmethyl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
SMILESCOC(=O)CN1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C7H5F8NO3/c1-18-3(17)2-16-4(8,9)6(12,13)19-7(14,15)5(16,10)11/h2H2,1H3
InChIKeyNKHFABCPQXTTCO-UHFFFAOYSA-N
MW303.11 g/mol
LogP1.86
Rot. Bonds2

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

methyl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate (PubChem CID 91694256) has the molecular formula C7H5F8NO3 and a molecular weight of 303.11 g/mol. Its IUPAC name is methyl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
PubChem CID91694256
Molecular FormulaC7H5F8NO3
Molecular Weight303.11 g/mol
Exact Mass303.01
IUPAC Namemethyl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
SMILESCOC(=O)CN1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C7H5F8NO3/c1-18-3(17)2-16-4(8,9)6(12,13)19-7(14,15)5(16,10)11/h2H2,1H3
InChIKeyNKHFABCPQXTTCO-UHFFFAOYSA-N
XLogP1.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.86
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-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate?
The IUPAC name of methyl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate (CID 91694256) is methyl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate.
What is the SMILES notation for methyl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate?
The canonical SMILES for methyl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate is COC(=O)CN1C(F)(F)C(F)(F)OC(F)(F)C1(F)F.
What is the InChIKey of methyl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate?
The InChIKey is NKHFABCPQXTTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F8NO3/c1-18-3(17)2-16-4(8,9)6(12,13)19-7(14,15)5(16,10)11/h2H2,1H3.
What are the key properties of methyl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate?
methyl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate has a molecular weight of 303.11 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate is sourced from PubChem (CID 91694256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).