1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine

C12H20F3N3O2S — CID 114490310

IUPAC1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine
SMILESO=S(=O)(CCN1CCNCC1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3O2S/c13-12(14,15)11-1-5-18(6-2-11)21(19,20)10-9-17-7-3-16-4-8-17/h1,16H,2-10H2
InChIKeySYHGFFJHPDKZNJ-UHFFFAOYSA-N
MW327.37 g/mol
LogP0.42
Rot. Bonds4

About 1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine

1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine (PubChem CID 114490310) has the molecular formula C12H20F3N3O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine
PubChem CID114490310
Molecular FormulaC12H20F3N3O2S
Molecular Weight327.37 g/mol
Exact Mass327.12
IUPAC Name1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine
SMILESO=S(=O)(CCN1CCNCC1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3O2S/c13-12(14,15)11-1-5-18(6-2-11)21(19,20)10-9-17-7-3-16-4-8-17/h1,16H,2-10H2
InChIKeySYHGFFJHPDKZNJ-UHFFFAOYSA-N
XLogP0.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine?
The IUPAC name of 1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine (CID 114490310) is 1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine.
What is the SMILES notation for 1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine?
The canonical SMILES for 1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine is O=S(=O)(CCN1CCNCC1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine?
The InChIKey is SYHGFFJHPDKZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2S/c13-12(14,15)11-1-5-18(6-2-11)21(19,20)10-9-17-7-3-16-4-8-17/h1,16H,2-10H2.
What are the key properties of 1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine?
1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine has a molecular weight of 327.37 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine is sourced from PubChem (CID 114490310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).