(6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate

C10H16F3NO3S — CID 87513638

IUPAC(6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate
SMILESCC(C)(C)C1C=C(OS(=O)(=O)C(F)(F)F)CCN1
InChIInChI=1S/C10H16F3NO3S/c1-9(2,3)8-6-7(4-5-14-8)17-18(15,16)10(11,12)13/h6,8,14H,4-5H2,1-3H3
InChIKeyBFGYCQRGINNRNJ-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.14
Rot. Bonds2

About (6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate

(6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate (PubChem CID 87513638) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is (6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate
PubChem CID87513638
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name(6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate
SMILESCC(C)(C)C1C=C(OS(=O)(=O)C(F)(F)F)CCN1
InChIInChI=1S/C10H16F3NO3S/c1-9(2,3)8-6-7(4-5-14-8)17-18(15,16)10(11,12)13/h6,8,14H,4-5H2,1-3H3
InChIKeyBFGYCQRGINNRNJ-UHFFFAOYSA-N
XLogP2.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.14
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 (6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate (CID 87513638) is (6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate is CC(C)(C)C1C=C(OS(=O)(=O)C(F)(F)F)CCN1.
What is the InChIKey of (6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is BFGYCQRGINNRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-9(2,3)8-6-7(4-5-14-8)17-18(15,16)10(11,12)13/h6,8,14H,4-5H2,1-3H3.
What are the key properties of (6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate?
(6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 287.30 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-1,2,3,6-tetrahydropyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87513638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).