(1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate

C9H16F3NO3S — CID 99110165

IUPAC(1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate
SMILESCC(C)N1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO3S/c1-7(2)13-5-3-8(4-6-13)16-17(14,15)9(10,11)12/h7-8H,3-6H2,1-2H3
InChIKeyDUMUGKJLZDGAIS-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.73
Rot. Bonds3

About (1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate

(1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate (PubChem CID 99110165) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is (1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate
PubChem CID99110165
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name(1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate
SMILESCC(C)N1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO3S/c1-7(2)13-5-3-8(4-6-13)16-17(14,15)9(10,11)12/h7-8H,3-6H2,1-2H3
InChIKeyDUMUGKJLZDGAIS-UHFFFAOYSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.73
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 (1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate (CID 99110165) is (1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate is CC(C)N1CCC(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate?
The InChIKey is DUMUGKJLZDGAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c1-7(2)13-5-3-8(4-6-13)16-17(14,15)9(10,11)12/h7-8H,3-6H2,1-2H3.
What are the key properties of (1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate?
(1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate has a molecular weight of 275.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpiperidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 99110165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).