1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium

C14H17F3NO2S+ — CID 20740652

IUPAC1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium
SMILESO=S(=O)(CCN1CC[CH+]CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3NO2S/c15-14(16,17)12-4-6-13(7-5-12)21(19,20)11-10-18-8-2-1-3-9-18/h1,4-7H,2-3,8-11H2/q+1
InChIKeyIQAZYMYMJNVOPE-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.78
Rot. Bonds4

About 1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium

1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium (PubChem CID 20740652) has the molecular formula C14H17F3NO2S+ and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium.

Molecular Properties

Compound Name1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium
PubChem CID20740652
Molecular FormulaC14H17F3NO2S+
Molecular Weight320.36 g/mol
Exact Mass320.09
IUPAC Name1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium
SMILESO=S(=O)(CCN1CC[CH+]CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3NO2S/c15-14(16,17)12-4-6-13(7-5-12)21(19,20)11-10-18-8-2-1-3-9-18/h1,4-7H,2-3,8-11H2/q+1
InChIKeyIQAZYMYMJNVOPE-UHFFFAOYSA-N
XLogP2.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium?
The IUPAC name of 1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium (CID 20740652) is 1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium.
What is the SMILES notation for 1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium?
The canonical SMILES for 1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium is O=S(=O)(CCN1CC[CH+]CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium?
The InChIKey is IQAZYMYMJNVOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3NO2S/c15-14(16,17)12-4-6-13(7-5-12)21(19,20)11-10-18-8-2-1-3-9-18/h1,4-7H,2-3,8-11H2/q+1.
What are the key properties of 1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium?
1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium has a molecular weight of 320.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]-3,4,5,6-tetrahydro-2H-pyridin-4-ylium is sourced from PubChem (CID 20740652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).