2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide

C9H16F3N2OS+ — CID 163533440

IUPAC2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide
SMILESC[N+]1(CCNC(=O)C(F)(F)F)CCSCC1
InChIInChI=1S/C9H15F3N2OS/c1-14(4-6-16-7-5-14)3-2-13-8(15)9(10,11)12/h2-7H2,1H3/p+1
InChIKeyDNIJCHMTZSYURC-UHFFFAOYSA-O
MW257.30 g/mol
LogP0.86
Rot. Bonds3

About 2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide

2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide (PubChem CID 163533440) has the molecular formula C9H16F3N2OS+ and a molecular weight of 257.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide
PubChem CID163533440
Molecular FormulaC9H16F3N2OS+
Molecular Weight257.30 g/mol
Exact Mass257.09
IUPAC Name2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide
SMILESC[N+]1(CCNC(=O)C(F)(F)F)CCSCC1
InChIInChI=1S/C9H15F3N2OS/c1-14(4-6-16-7-5-14)3-2-13-8(15)9(10,11)12/h2-7H2,1H3/p+1
InChIKeyDNIJCHMTZSYURC-UHFFFAOYSA-O
XLogP0.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide (CID 163533440) is 2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide is C[N+]1(CCNC(=O)C(F)(F)F)CCSCC1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide?
The InChIKey is DNIJCHMTZSYURC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15F3N2OS/c1-14(4-6-16-7-5-14)3-2-13-8(15)9(10,11)12/h2-7H2,1H3/p+1.
What are the key properties of 2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide?
2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide has a molecular weight of 257.30 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(4-methylthiomorpholin-4-ium-4-yl)ethyl]acetamide is sourced from PubChem (CID 163533440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).