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

C9H14F3NO2S — CID 115770423

IUPAC1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESCC(C)S(=O)(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2S/c1-7(2)16(14,15)13-5-3-8(4-6-13)9(10,11)12/h3,7H,4-6H2,1-2H3
InChIKeyWIKYGBOCTPPTDU-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.92
Rot. Bonds2

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

1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 115770423) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID115770423
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Name1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESCC(C)S(=O)(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2S/c1-7(2)16(14,15)13-5-3-8(4-6-13)9(10,11)12/h3,7H,4-6H2,1-2H3
InChIKeyWIKYGBOCTPPTDU-UHFFFAOYSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 115770423) is 1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is CC(C)S(=O)(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is WIKYGBOCTPPTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-7(2)16(14,15)13-5-3-8(4-6-13)9(10,11)12/h3,7H,4-6H2,1-2H3.
What are the key properties of 1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 257.28 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 115770423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).