4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate

C9H13F6NO4 — CID 146629435

IUPAC4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate
SMILESC[N+]1(C)CCOC(O)(C(F)(F)F)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13F3NO2.C2HF3O2/c1-11(2)3-4-13-6(12,5-11)7(8,9)10;3-2(4,5)1(6)7/h12H,3-5H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyWERPSMGYVYOKMX-UHFFFAOYSA-M
MW313.19 g/mol
LogP-0.36
Rot. Bonds

About 4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate

4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate (PubChem CID 146629435) has the molecular formula C9H13F6NO4 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate
PubChem CID146629435
Molecular FormulaC9H13F6NO4
Molecular Weight313.19 g/mol
Exact Mass313.07
IUPAC Name4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate
SMILESC[N+]1(C)CCOC(O)(C(F)(F)F)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13F3NO2.C2HF3O2/c1-11(2)3-4-13-6(12,5-11)7(8,9)10;3-2(4,5)1(6)7/h12H,3-5H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyWERPSMGYVYOKMX-UHFFFAOYSA-M
XLogP-0.36
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate?
The IUPAC name of 4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate (CID 146629435) is 4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate.
What is the SMILES notation for 4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate?
The canonical SMILES for 4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate is C[N+]1(C)CCOC(O)(C(F)(F)F)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate?
The InChIKey is WERPSMGYVYOKMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13F3NO2.C2HF3O2/c1-11(2)3-4-13-6(12,5-11)7(8,9)10;3-2(4,5)1(6)7/h12H,3-5H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate?
4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate has a molecular weight of 313.19 g/mol, XLogP of -0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(trifluoromethyl)morpholin-4-ium-2-ol;2,2,2-trifluoroacetate is sourced from PubChem (CID 146629435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).