1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine

C9H14F3NO2S — CID 115770432

IUPAC1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESCCCS(=O)(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2S/c1-2-7-16(14,15)13-5-3-8(4-6-13)9(10,11)12/h3H,2,4-7H2,1H3
InChIKeyRPXSJKRVHSWJNJ-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.92
Rot. Bonds3

About 1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine

1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 115770432) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID115770432
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Name1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESCCCS(=O)(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2S/c1-2-7-16(14,15)13-5-3-8(4-6-13)9(10,11)12/h3H,2,4-7H2,1H3
InChIKeyRPXSJKRVHSWJNJ-UHFFFAOYSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 115770432) is 1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is CCCS(=O)(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is RPXSJKRVHSWJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-2-7-16(14,15)13-5-3-8(4-6-13)9(10,11)12/h3H,2,4-7H2,1H3.
What are the key properties of 1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 257.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 115770432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).