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

C12H12F3NO2S — CID 115770434

IUPAC1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(c1ccccc1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)10-6-8-16(9-7-10)19(17,18)11-4-2-1-3-5-11/h1-6H,7-9H2
InChIKeyHBXYWYPJILDYMV-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.57
Rot. Bonds2

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

1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 115770434) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID115770434
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(c1ccccc1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)10-6-8-16(9-7-10)19(17,18)11-4-2-1-3-5-11/h1-6H,7-9H2
InChIKeyHBXYWYPJILDYMV-UHFFFAOYSA-N
XLogP2.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanamine
CID 114491053
[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
CID 114490935
5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
CID 114489388
2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol
CID 114489353
1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 114490511
N-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]methanimine
CID 147293271
3-chloro-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyridin-2-one
CID 114490490
1-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperazine
CID 114490303
4-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 153307532
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
1-(3-fluorophenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 3715757
[4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 114460479

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 115770434) is 1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is O=S(=O)(c1ccccc1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is HBXYWYPJILDYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)10-6-8-16(9-7-10)19(17,18)11-4-2-1-3-5-11/h1-6H,7-9H2.
What are the key properties of 1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 291.29 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 115770434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).