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

C8H11ClF3NO2S — CID 107652557

IUPAC1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CCCl)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C8H11ClF3NO2S/c9-3-6-16(14,15)13-4-1-7(2-5-13)8(10,11)12/h1H,2-6H2
InChIKeyXZKLCCCBWALLDX-UHFFFAOYSA-N
MW277.70 g/mol
LogP1.75
Rot. Bonds3

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

1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 107652557) has the molecular formula C8H11ClF3NO2S and a molecular weight of 277.70 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID107652557
Molecular FormulaC8H11ClF3NO2S
Molecular Weight277.70 g/mol
Exact Mass277.02
IUPAC Name1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CCCl)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C8H11ClF3NO2S/c9-3-6-16(14,15)13-4-1-7(2-5-13)8(10,11)12/h1H,2-6H2
InChIKeyXZKLCCCBWALLDX-UHFFFAOYSA-N
XLogP1.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 107652557) is 1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is O=S(=O)(CCCl)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is XZKLCCCBWALLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3NO2S/c9-3-6-16(14,15)13-4-1-7(2-5-13)8(10,11)12/h1H,2-6H2.
What are the key properties of 1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 277.70 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 107652557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).