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

C7H10F3NO3S — CID 11379577

IUPAC(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCN1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H10F3NO3S/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10/h2H,3-5H2,1H3
InChIKeyVLJCJEJRGHGDMQ-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.07
Rot. Bonds2

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

(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (PubChem CID 11379577) has the molecular formula C7H10F3NO3S and a molecular weight of 245.22 g/mol. Its IUPAC name is (1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
PubChem CID11379577
Molecular FormulaC7H10F3NO3S
Molecular Weight245.22 g/mol
Exact Mass245.03
IUPAC Name(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate
SMILESCN1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H10F3NO3S/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10/h2H,3-5H2,1H3
InChIKeyVLJCJEJRGHGDMQ-UHFFFAOYSA-N
XLogP1.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.07
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-methyl-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-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate (CID 11379577) is (1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is CN1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of (1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is VLJCJEJRGHGDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3S/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10/h2H,3-5H2,1H3.
What are the key properties of (1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate?
(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 245.22 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11379577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).