(1-methylpiperidin-4-yl) trifluoromethanesulfonate

C7H12F3NO3S — CID 59121141

IUPAC(1-methylpiperidin-4-yl) trifluoromethanesulfonate
SMILESCN1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H12F3NO3S/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10/h6H,2-5H2,1H3
InChIKeyBAERWFDFXAPSSG-UHFFFAOYSA-N
MW247.24 g/mol
LogP0.95
Rot. Bonds2

About (1-methylpiperidin-4-yl) trifluoromethanesulfonate

(1-methylpiperidin-4-yl) trifluoromethanesulfonate (PubChem CID 59121141) has the molecular formula C7H12F3NO3S and a molecular weight of 247.24 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) trifluoromethanesulfonate
PubChem CID59121141
Molecular FormulaC7H12F3NO3S
Molecular Weight247.24 g/mol
Exact Mass247.05
IUPAC Name(1-methylpiperidin-4-yl) trifluoromethanesulfonate
SMILESCN1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H12F3NO3S/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10/h6H,2-5H2,1H3
InChIKeyBAERWFDFXAPSSG-UHFFFAOYSA-N
XLogP0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (1-methylpiperidin-4-yl) trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

1-Trifluoromethanesulfonylpiperidin-4-ol
CID 43502784
(1-Phosphanylpiperidin-4-yl) trifluoromethanesulfonate
CID 59903763
3-(4,4-Difluoropiperidin-1-yl)propyl methanesulfonate
CID 90288851
3-(4-Fluoropiperidin-1-yl)propyl methanesulfonate
CID 90288942
Ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
CID 90699789
[1-(2,2,2-Trifluoroethyl)piperidin-4-yl] methanesulfonate
CID 118540616
2-(4,4-Difluoropiperidin-1-yl)ethyl methanesulfonate
CID 118647094
3-(3,3-Difluoropiperidin-1-yl)propyl methanesulfonate
CID 122552748
Ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
CID 123630195
[(3S)-3-fluoro-1-methylpiperidin-4-yl] trifluoromethanesulfonate
CID 132041763
1-(1,1-Difluoroethylsulfonyl)-4-methoxypiperidine;ethane
CID 144561154
(1-Tert-butyl-3,3-difluoropiperidin-4-yl) trifluoromethanesulfonate
CID 146447668

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methylpiperidin-4-yl) trifluoromethanesulfonate (CID 59121141) is (1-methylpiperidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methylpiperidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methylpiperidin-4-yl) trifluoromethanesulfonate is CN1CCC(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) trifluoromethanesulfonate?
The InChIKey is BAERWFDFXAPSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO3S/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10/h6H,2-5H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl) trifluoromethanesulfonate?
(1-methylpiperidin-4-yl) trifluoromethanesulfonate has a molecular weight of 247.24 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59121141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).