(1-butylpiperidin-4-yl) trifluoromethanesulfonate

C10H18F3NO3S — CID 99110170

IUPAC(1-butylpiperidin-4-yl) trifluoromethanesulfonate
SMILESCCCCN1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H18F3NO3S/c1-2-3-6-14-7-4-9(5-8-14)17-18(15,16)10(11,12)13/h9H,2-8H2,1H3
InChIKeyOJMXOHWBSFLPQH-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.12
Rot. Bonds5

About (1-butylpiperidin-4-yl) trifluoromethanesulfonate

(1-butylpiperidin-4-yl) trifluoromethanesulfonate (PubChem CID 99110170) has the molecular formula C10H18F3NO3S and a molecular weight of 289.32 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl) trifluoromethanesulfonate
PubChem CID99110170
Molecular FormulaC10H18F3NO3S
Molecular Weight289.32 g/mol
Exact Mass289.10
IUPAC Name(1-butylpiperidin-4-yl) trifluoromethanesulfonate
SMILESCCCCN1CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H18F3NO3S/c1-2-3-6-14-7-4-9(5-8-14)17-18(15,16)10(11,12)13/h9H,2-8H2,1H3
InChIKeyOJMXOHWBSFLPQH-UHFFFAOYSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.12
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-butylpiperidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-butylpiperidin-4-yl) trifluoromethanesulfonate (CID 99110170) is (1-butylpiperidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-butylpiperidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-butylpiperidin-4-yl) trifluoromethanesulfonate is CCCCN1CCC(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (1-butylpiperidin-4-yl) trifluoromethanesulfonate?
The InChIKey is OJMXOHWBSFLPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3S/c1-2-3-6-14-7-4-9(5-8-14)17-18(15,16)10(11,12)13/h9H,2-8H2,1H3.
What are the key properties of (1-butylpiperidin-4-yl) trifluoromethanesulfonate?
(1-butylpiperidin-4-yl) trifluoromethanesulfonate has a molecular weight of 289.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpiperidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 99110170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).