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

C7H10F3NO2S — CID 115770426

IUPAC1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESCS(=O)(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C7H10F3NO2S/c1-14(12,13)11-4-2-6(3-5-11)7(8,9)10/h2H,3-5H2,1H3
InChIKeyMXSPBFYIWWKFCL-UHFFFAOYSA-N
MW229.22 g/mol
LogP1.14
Rot. Bonds1

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

1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 115770426) has the molecular formula C7H10F3NO2S and a molecular weight of 229.22 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID115770426
Molecular FormulaC7H10F3NO2S
Molecular Weight229.22 g/mol
Exact Mass229.04
IUPAC Name1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESCS(=O)(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C7H10F3NO2S/c1-14(12,13)11-4-2-6(3-5-11)7(8,9)10/h2H,3-5H2,1H3
InChIKeyMXSPBFYIWWKFCL-UHFFFAOYSA-N
XLogP1.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 51.14
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-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 115770426) is 1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is CS(=O)(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is MXSPBFYIWWKFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2S/c1-14(12,13)11-4-2-6(3-5-11)7(8,9)10/h2H,3-5H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 229.22 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 115770426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).