3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate

C13H16F3NO3 — CID 89485268

IUPAC3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate
SMILESCc1ccccc1C1COCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H15NO.C2HF3O2/c1-9-4-2-3-5-10(9)11-8-13-7-6-12-11;3-2(4,5)1(6)7/h2-5,11-12H,6-8H2,1H3;(H,6,7)
InChIKeyQHCOFWNIEFQNPD-UHFFFAOYSA-N
MW291.27 g/mol
LogP-0.07
Rot. Bonds1

About 3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate

3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate (PubChem CID 89485268) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate
PubChem CID89485268
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate
SMILESCc1ccccc1C1COCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H15NO.C2HF3O2/c1-9-4-2-3-5-10(9)11-8-13-7-6-12-11;3-2(4,5)1(6)7/h2-5,11-12H,6-8H2,1H3;(H,6,7)
InChIKeyQHCOFWNIEFQNPD-UHFFFAOYSA-N
XLogP-0.07
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate (CID 89485268) is 3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate is Cc1ccccc1C1COCC[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate?
The InChIKey is QHCOFWNIEFQNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C2HF3O2/c1-9-4-2-3-5-10(9)11-8-13-7-6-12-11;3-2(4,5)1(6)7/h2-5,11-12H,6-8H2,1H3;(H,6,7).
What are the key properties of 3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate?
3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate has a molecular weight of 291.27 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 89485268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).