N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide

C11H20F3N2O4S+ — CID 20690181

IUPACN-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide
SMILESCC(=O)N(CCC[N+]1(C)CCOCC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H20F3N2O4S/c1-10(17)15(21(18,19)11(12,13)14)4-3-5-16(2)6-8-20-9-7-16/h3-9H2,1-2H3/q+1
InChIKeySWPTUFJQXQKGTM-UHFFFAOYSA-N
MW333.35 g/mol
LogP0.55
Rot. Bonds5

About N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide

N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 20690181) has the molecular formula C11H20F3N2O4S+ and a molecular weight of 333.35 g/mol. Its IUPAC name is N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide
PubChem CID20690181
Molecular FormulaC11H20F3N2O4S+
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC NameN-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide
SMILESCC(=O)N(CCC[N+]1(C)CCOCC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H20F3N2O4S/c1-10(17)15(21(18,19)11(12,13)14)4-3-5-16(2)6-8-20-9-7-16/h3-9H2,1-2H3/q+1
InChIKeySWPTUFJQXQKGTM-UHFFFAOYSA-N
XLogP0.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 50.55
H-Bond Donors ≤ 50
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 N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide (CID 20690181) is N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide is CC(=O)N(CCC[N+]1(C)CCOCC1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is SWPTUFJQXQKGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N2O4S/c1-10(17)15(21(18,19)11(12,13)14)4-3-5-16(2)6-8-20-9-7-16/h3-9H2,1-2H3/q+1.
What are the key properties of N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide?
N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 333.35 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 20690181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).