1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide

C7H11F3N2O2S — CID 114694187

IUPAC1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide
SMILESO=S(=O)(NCC1=CCNCC1)C(F)(F)F
InChIInChI=1S/C7H11F3N2O2S/c8-7(9,10)15(13,14)12-5-6-1-3-11-4-2-6/h1,11-12H,2-5H2
InChIKeyRKTXUNNOHVKKDB-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.35
Rot. Bonds3

About 1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide

1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide (PubChem CID 114694187) has the molecular formula C7H11F3N2O2S and a molecular weight of 244.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide
PubChem CID114694187
Molecular FormulaC7H11F3N2O2S
Molecular Weight244.24 g/mol
Exact Mass244.05
IUPAC Name1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide
SMILESO=S(=O)(NCC1=CCNCC1)C(F)(F)F
InChIInChI=1S/C7H11F3N2O2S/c8-7(9,10)15(13,14)12-5-6-1-3-11-4-2-6/h1,11-12H,2-5H2
InChIKeyRKTXUNNOHVKKDB-UHFFFAOYSA-N
XLogP0.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide (CID 114694187) is 1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide is O=S(=O)(NCC1=CCNCC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide?
The InChIKey is RKTXUNNOHVKKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O2S/c8-7(9,10)15(13,14)12-5-6-1-3-11-4-2-6/h1,11-12H,2-5H2.
What are the key properties of 1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide?
1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide has a molecular weight of 244.24 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide is sourced from PubChem (CID 114694187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).