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

C7H9ClF3NO2S — CID 114490511

IUPAC1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CCl)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C7H9ClF3NO2S/c8-5-15(13,14)12-3-1-6(2-4-12)7(9,10)11/h1H,2-5H2
InChIKeyBNRXTCNOVCHZAC-UHFFFAOYSA-N
MW263.67 g/mol
LogP1.71
Rot. Bonds2

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

1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 114490511) has the molecular formula C7H9ClF3NO2S and a molecular weight of 263.67 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID114490511
Molecular FormulaC7H9ClF3NO2S
Molecular Weight263.67 g/mol
Exact Mass263.00
IUPAC Name1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CCl)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C7H9ClF3NO2S/c8-5-15(13,14)12-3-1-6(2-4-12)7(9,10)11/h1H,2-5H2
InChIKeyBNRXTCNOVCHZAC-UHFFFAOYSA-N
XLogP1.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.67
LogP ≤ 51.71
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'}

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Related Compounds

5-methyl-1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridine
CID 68175905
4-methyl-1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridine
CID 68175907
1-(bromomethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 104099485
1-(2-chloroethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 107652557
1-(4-chlorobutylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 114490509
1-(3-chloropropylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 114490510
1-ethylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 115770405
1-propan-2-ylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 115770423
1-methylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 115770426
1-propylsulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 115770432
1-(difluoromethylsulfonyl)-5-fluoro-3,6-dihydro-2H-pyridine
CID 130660791
1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine
CID 106316339

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 114490511) is 1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is O=S(=O)(CCl)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is BNRXTCNOVCHZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3NO2S/c8-5-15(13,14)12-3-1-6(2-4-12)7(9,10)11/h1H,2-5H2.
What are the key properties of 1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 263.67 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114490511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).