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

C11H17F3N2O2S — CID 114490305

IUPAC1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CC1CCCN1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O2S/c12-11(13,14)9-3-6-16(7-4-9)19(17,18)8-10-2-1-5-15-10/h3,10,15H,1-2,4-8H2
InChIKeyKIGOPEPUBOIWON-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.26
Rot. Bonds3

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

1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 114490305) has the molecular formula C11H17F3N2O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID114490305
Molecular FormulaC11H17F3N2O2S
Molecular Weight298.33 g/mol
Exact Mass298.10
IUPAC Name1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CC1CCCN1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O2S/c12-11(13,14)9-3-6-16(7-4-9)19(17,18)8-10-2-1-5-15-10/h3,10,15H,1-2,4-8H2
InChIKeyKIGOPEPUBOIWON-UHFFFAOYSA-N
XLogP1.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 114490305) is 1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is O=S(=O)(CC1CCCN1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is KIGOPEPUBOIWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2S/c12-11(13,14)9-3-6-16(7-4-9)19(17,18)8-10-2-1-5-15-10/h3,10,15H,1-2,4-8H2.
What are the key properties of 1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 298.33 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114490305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).