ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate

C9H18F3NO3S — CID 123630195

IUPACethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
SMILESCC.CN1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H12F3NO3S.C2H6/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;1-2/h6H,2-5H2,1H3;1-2H3
InChIKeyFEVXOEDRWWBKSG-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.97
Rot. Bonds2

About ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate

ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate (PubChem CID 123630195) has the molecular formula C9H18F3NO3S and a molecular weight of 277.31 g/mol. Its IUPAC name is ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Nameethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
PubChem CID123630195
Molecular FormulaC9H18F3NO3S
Molecular Weight277.31 g/mol
Exact Mass277.10
IUPAC Nameethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate
SMILESCC.CN1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H12F3NO3S.C2H6/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;1-2/h6H,2-5H2,1H3;1-2H3
InChIKeyFEVXOEDRWWBKSG-UHFFFAOYSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.97
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate (CID 123630195) is ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate is CC.CN1CCC(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate?
The InChIKey is FEVXOEDRWWBKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO3S.C2H6/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;1-2/h6H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate?
ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate has a molecular weight of 277.31 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1-methylpiperidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 123630195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).