(1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate

C13H14F3NO3S — CID 10947197

IUPAC(1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCN(Cc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)21(18,19)20-12-7-4-8-17(10-12)9-11-5-2-1-3-6-11/h1-3,5-7H,4,8-10H2
InChIKeyGULHXFBEZNZEBE-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.64
Rot. Bonds4

About (1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate

(1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate (PubChem CID 10947197) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is (1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate
PubChem CID10947197
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name(1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCN(Cc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)21(18,19)20-12-7-4-8-17(10-12)9-11-5-2-1-3-6-11/h1-3,5-7H,4,8-10H2
InChIKeyGULHXFBEZNZEBE-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.64
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'}

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate?
The IUPAC name of (1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate (CID 10947197) is (1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate is O=S(=O)(OC1=CCCN(Cc2ccccc2)C1)C(F)(F)F.
What is the InChIKey of (1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate?
The InChIKey is GULHXFBEZNZEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)21(18,19)20-12-7-4-8-17(10-12)9-11-5-2-1-3-6-11/h1-3,5-7H,4,8-10H2.
What are the key properties of (1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate?
(1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate has a molecular weight of 321.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3,6-dihydro-2H-pyridin-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10947197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).