[3-(1-ethylpiperidin-4-yl)phenyl] trifluoromethanesulfonate

C14H18F3NO3S — CID 86588787

IUPAC[3-(1-ethylpiperidin-4-yl)phenyl] trifluoromethanesulfonate
SMILESCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1
InChIInChI=1S/C14H18F3NO3S/c1-2-18-8-6-11(7-9-18)12-4-3-5-13(10-12)21-22(19,20)14(15,16)17/h3-5,10-11H,2,6-9H2,1H3
InChIKeySCANEWNZJMVALU-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.11
Rot. Bonds4

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

[3-(1-ethylpiperidin-4-yl)phenyl] trifluoromethanesulfonate (PubChem CID 86588787) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is [3-(1-ethylpiperidin-4-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(1-ethylpiperidin-4-yl)phenyl] trifluoromethanesulfonate
PubChem CID86588787
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC Name[3-(1-ethylpiperidin-4-yl)phenyl] trifluoromethanesulfonate
SMILESCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1
InChIInChI=1S/C14H18F3NO3S/c1-2-18-8-6-11(7-9-18)12-4-3-5-13(10-12)21-22(19,20)14(15,16)17/h3-5,10-11H,2,6-9H2,1H3
InChIKeySCANEWNZJMVALU-UHFFFAOYSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.11
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)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(1-ethylpiperidin-4-yl)phenyl] trifluoromethanesulfonate (CID 86588787) is [3-(1-ethylpiperidin-4-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(1-ethylpiperidin-4-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(1-ethylpiperidin-4-yl)phenyl] trifluoromethanesulfonate is CCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1.
What is the InChIKey of [3-(1-ethylpiperidin-4-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is SCANEWNZJMVALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3S/c1-2-18-8-6-11(7-9-18)12-4-3-5-13(10-12)21-22(19,20)14(15,16)17/h3-5,10-11H,2,6-9H2,1H3.
What are the key properties of [3-(1-ethylpiperidin-4-yl)phenyl] trifluoromethanesulfonate?
[3-(1-ethylpiperidin-4-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 337.36 g/mol, XLogP of 3.11, 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)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86588787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).