2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate

C15H20F3NO3S — CID 86669794

IUPAC2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCC1CCCCN1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H20F3NO3S/c16-15(17,18)23(20,21)22-11-9-14-8-4-5-10-19(14)12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2
InChIKeyZXVFFXIROWQMQT-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.30
Rot. Bonds6

About 2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate

2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate (PubChem CID 86669794) has the molecular formula C15H20F3NO3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate
PubChem CID86669794
Molecular FormulaC15H20F3NO3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Name2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCC1CCCCN1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H20F3NO3S/c16-15(17,18)23(20,21)22-11-9-14-8-4-5-10-19(14)12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2
InChIKeyZXVFFXIROWQMQT-UHFFFAOYSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.30
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 2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate (CID 86669794) is 2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate is O=S(=O)(OCCC1CCCCN1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate?
The InChIKey is ZXVFFXIROWQMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3S/c16-15(17,18)23(20,21)22-11-9-14-8-4-5-10-19(14)12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2.
What are the key properties of 2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate?
2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate has a molecular weight of 351.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-2-yl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 86669794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).