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

C9H14F3NO3S — CID 90097842

IUPAC(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCC(C)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO3S/c1-7(2)13-5-3-8(4-6-13)16-17(14,15)9(10,11)12/h3,7H,4-6H2,1-2H3
InChIKeyBOZCEBQGGLKYFU-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.85
Rot. Bonds3

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

(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 90097842) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
PubChem CID90097842
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCC(C)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO3S/c1-7(2)13-5-3-8(4-6-13)16-17(14,15)9(10,11)12/h3,7H,4-6H2,1-2H3
InChIKeyBOZCEBQGGLKYFU-UHFFFAOYSA-N
XLogP1.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.85
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-propan-2-yl-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-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (CID 90097842) is (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is CC(C)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is BOZCEBQGGLKYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c1-7(2)13-5-3-8(4-6-13)16-17(14,15)9(10,11)12/h3,7H,4-6H2,1-2H3.
What are the key properties of (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 273.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90097842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).