morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate

C12H18F4N2O5 — CID 142578771

IUPACmorpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate
SMILESC1COCC[NH2+]1.O=C([O-])C(F)(F)C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C8H9F4NO4.C4H9NO/c9-7(10,8(11,12)6(15)16)5(14)13-1-3-17-4-2-13;1-3-6-4-2-5-1/h1-4H2,(H,15,16);5H,1-4H2
InChIKeyVWIFHBNADBZDML-UHFFFAOYSA-N
MW346.28 g/mol
LogP-2.55
Rot. Bonds3

About morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate

morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate (PubChem CID 142578771) has the molecular formula C12H18F4N2O5 and a molecular weight of 346.28 g/mol. Its IUPAC name is morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate.

Molecular Properties

Compound Namemorpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate
PubChem CID142578771
Molecular FormulaC12H18F4N2O5
Molecular Weight346.28 g/mol
Exact Mass346.12
IUPAC Namemorpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate
SMILESC1COCC[NH2+]1.O=C([O-])C(F)(F)C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C8H9F4NO4.C4H9NO/c9-7(10,8(11,12)6(15)16)5(14)13-1-3-17-4-2-13;1-3-6-4-2-5-1/h1-4H2,(H,15,16);5H,1-4H2
InChIKeyVWIFHBNADBZDML-UHFFFAOYSA-N
XLogP-2.55
TPSA95.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 5-2.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate?
The IUPAC name of morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate (CID 142578771) is morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate.
What is the SMILES notation for morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate?
The canonical SMILES for morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate is C1COCC[NH2+]1.O=C([O-])C(F)(F)C(F)(F)C(=O)N1CCOCC1.
What is the InChIKey of morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate?
The InChIKey is VWIFHBNADBZDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4NO4.C4H9NO/c9-7(10,8(11,12)6(15)16)5(14)13-1-3-17-4-2-13;1-3-6-4-2-5-1/h1-4H2,(H,15,16);5H,1-4H2.
What are the key properties of morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate?
morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate has a molecular weight of 346.28 g/mol, XLogP of -2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-ium;2,2,3,3-tetrafluoro-4-morpholin-4-yl-4-oxobutanoate is sourced from PubChem (CID 142578771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).