3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate

C12H14F3NO3 — CID 89477803

IUPAC3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(C2COCC[NH2+]2)cc1
InChIInChI=1S/C10H13NO.C2HF3O2/c1-2-4-9(5-3-1)10-8-12-7-6-11-10;3-2(4,5)1(6)7/h1-5,10-11H,6-8H2;(H,6,7)
InChIKeySVCRMBXDXAMYBV-UHFFFAOYSA-N
MW277.24 g/mol
LogP-0.38
Rot. Bonds1

About 3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate

3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate (PubChem CID 89477803) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate
PubChem CID89477803
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(C2COCC[NH2+]2)cc1
InChIInChI=1S/C10H13NO.C2HF3O2/c1-2-4-9(5-3-1)10-8-12-7-6-11-10;3-2(4,5)1(6)7/h1-5,10-11H,6-8H2;(H,6,7)
InChIKeySVCRMBXDXAMYBV-UHFFFAOYSA-N
XLogP-0.38
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate (CID 89477803) is 3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1ccc(C2COCC[NH2+]2)cc1.
What is the InChIKey of 3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate?
The InChIKey is SVCRMBXDXAMYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.C2HF3O2/c1-2-4-9(5-3-1)10-8-12-7-6-11-10;3-2(4,5)1(6)7/h1-5,10-11H,6-8H2;(H,6,7).
What are the key properties of 3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate?
3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate has a molecular weight of 277.24 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmorpholin-4-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 89477803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).