morpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone

C14H17F9N2O6 — CID 162173444

IUPACmorpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone
SMILESC1COCCN1.O=C(N1CCOCC1)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F3NO2.C4F6O3.C4H9NO/c7-6(8,9)5(11)10-1-3-12-4-2-10;5-3(6,7)1(11)13-2(12)4(8,9)10;1-3-6-4-2-5-1/h1-4H2;;5H,1-4H2
InChIKeyZOBXAKFZUKXPEY-UHFFFAOYSA-N
MW480.28 g/mol
LogP1.19
Rot. Bonds

About morpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone

morpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone (PubChem CID 162173444) has the molecular formula C14H17F9N2O6 and a molecular weight of 480.28 g/mol. Its IUPAC name is morpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone.

Molecular Properties

Compound Namemorpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone
PubChem CID162173444
Molecular FormulaC14H17F9N2O6
Molecular Weight480.28 g/mol
Exact Mass480.09
IUPAC Namemorpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone
SMILESC1COCCN1.O=C(N1CCOCC1)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F3NO2.C4F6O3.C4H9NO/c7-6(8,9)5(11)10-1-3-12-4-2-10;5-3(6,7)1(11)13-2(12)4(8,9)10;1-3-6-4-2-5-1/h1-4H2;;5H,1-4H2
InChIKeyZOBXAKFZUKXPEY-UHFFFAOYSA-N
XLogP1.19
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of morpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone?
The IUPAC name of morpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone (CID 162173444) is morpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone.
What is the SMILES notation for morpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone?
The canonical SMILES for morpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone is C1COCCN1.O=C(N1CCOCC1)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of morpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone?
The InChIKey is ZOBXAKFZUKXPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO2.C4F6O3.C4H9NO/c7-6(8,9)5(11)10-1-3-12-4-2-10;5-3(6,7)1(11)13-2(12)4(8,9)10;1-3-6-4-2-5-1/h1-4H2;;5H,1-4H2.
What are the key properties of morpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone?
morpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone has a molecular weight of 480.28 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for morpholine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-morpholin-4-ylethanone is sourced from PubChem (CID 162173444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).