(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate

C10H16F3NO3S — CID 18694292

IUPAC(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCC(C)(C)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO3S/c1-9(2,3)14-6-4-8(5-7-14)17-18(15,16)10(11,12)13/h4H,5-7H2,1-3H3
InChIKeyNYEPTROYPYEXQN-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.24
Rot. Bonds2

About (1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate

(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 18694292) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is (1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
PubChem CID18694292
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCC(C)(C)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO3S/c1-9(2,3)14-6-4-8(5-7-14)17-18(15,16)10(11,12)13/h4H,5-7H2,1-3H3
InChIKeyNYEPTROYPYEXQN-UHFFFAOYSA-N
XLogP2.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.24
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'}

Analyze (1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (CID 18694292) is (1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is CC(C)(C)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is NYEPTROYPYEXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-9(2,3)14-6-4-8(5-7-14)17-18(15,16)10(11,12)13/h4H,5-7H2,1-3H3.
What are the key properties of (1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 287.30 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 18694292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).