4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate

C9H14F3NO5 — CID 163203754

IUPAC4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate
SMILESC[N+]1(CCO)CCOC(=O)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H14NO3.C2HF3O2/c1-8(2-4-9)3-5-11-7(10)6-8;3-2(4,5)1(6)7/h9H,2-6H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyPZAWXMGAFKDMQW-UHFFFAOYSA-M
MW273.21 g/mol
LogP-1.72
Rot. Bonds2

About 4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate

4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate (PubChem CID 163203754) has the molecular formula C9H14F3NO5 and a molecular weight of 273.21 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate
PubChem CID163203754
Molecular FormulaC9H14F3NO5
Molecular Weight273.21 g/mol
Exact Mass273.08
IUPAC Name4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate
SMILESC[N+]1(CCO)CCOC(=O)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H14NO3.C2HF3O2/c1-8(2-4-9)3-5-11-7(10)6-8;3-2(4,5)1(6)7/h9H,2-6H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyPZAWXMGAFKDMQW-UHFFFAOYSA-M
XLogP-1.72
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate?
The IUPAC name of 4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate (CID 163203754) is 4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate?
The canonical SMILES for 4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate is C[N+]1(CCO)CCOC(=O)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate?
The InChIKey is PZAWXMGAFKDMQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14NO3.C2HF3O2/c1-8(2-4-9)3-5-11-7(10)6-8;3-2(4,5)1(6)7/h9H,2-6H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of 4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate?
4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate has a molecular weight of 273.21 g/mol, XLogP of -1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-4-methylmorpholin-4-ium-2-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 163203754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).