[3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate

C14H17F4NO3S — CID 57447968

IUPAC[3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate
SMILESCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2F)CC1
InChIInChI=1S/C14H17F4NO3S/c1-2-19-8-6-10(7-9-19)11-4-3-5-12(13(11)15)22-23(20,21)14(16,17)18/h3-5,10H,2,6-9H2,1H3
InChIKeyXRWBEAOPGYTNGQ-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.25
Rot. Bonds4

About [3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate

[3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate (PubChem CID 57447968) has the molecular formula C14H17F4NO3S and a molecular weight of 355.35 g/mol. Its IUPAC name is [3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate
PubChem CID57447968
Molecular FormulaC14H17F4NO3S
Molecular Weight355.35 g/mol
Exact Mass355.09
IUPAC Name[3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate
SMILESCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2F)CC1
InChIInChI=1S/C14H17F4NO3S/c1-2-19-8-6-10(7-9-19)11-4-3-5-12(13(11)15)22-23(20,21)14(16,17)18/h3-5,10H,2,6-9H2,1H3
InChIKeyXRWBEAOPGYTNGQ-UHFFFAOYSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.25
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 [3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate (CID 57447968) is [3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate is CCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2F)CC1.
What is the InChIKey of [3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate?
The InChIKey is XRWBEAOPGYTNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO3S/c1-2-19-8-6-10(7-9-19)11-4-3-5-12(13(11)15)22-23(20,21)14(16,17)18/h3-5,10H,2,6-9H2,1H3.
What are the key properties of [3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate?
[3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate has a molecular weight of 355.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 57447968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).