1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate

C6H8F3NO3S — CID 18009259

IUPAC1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCNCC1)C(F)(F)F
InChIInChI=1S/C6H8F3NO3S/c7-6(8,9)14(11,12)13-5-1-3-10-4-2-5/h1,10H,2-4H2
InChIKeyHNXZSRFTSWZMAG-UHFFFAOYSA-N
MW231.19 g/mol
LogP0.73
Rot. Bonds2

About 1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate

1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate (PubChem CID 18009259) has the molecular formula C6H8F3NO3S and a molecular weight of 231.19 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate
PubChem CID18009259
Molecular FormulaC6H8F3NO3S
Molecular Weight231.19 g/mol
Exact Mass231.02
IUPAC Name1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCNCC1)C(F)(F)F
InChIInChI=1S/C6H8F3NO3S/c7-6(8,9)14(11,12)13-5-1-3-10-4-2-5/h1,10H,2-4H2
InChIKeyHNXZSRFTSWZMAG-UHFFFAOYSA-N
XLogP0.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 50.73
H-Bond Donors ≤ 51
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 1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate?
The IUPAC name of 1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate (CID 18009259) is 1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate?
The canonical SMILES for 1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate is O=S(=O)(OC1=CCNCC1)C(F)(F)F.
What is the InChIKey of 1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate?
The InChIKey is HNXZSRFTSWZMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3S/c7-6(8,9)14(11,12)13-5-1-3-10-4-2-5/h1,10H,2-4H2.
What are the key properties of 1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate?
1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate has a molecular weight of 231.19 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate is sourced from PubChem (CID 18009259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).