3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine

C13H20F3N3O2S — CID 131961316

IUPAC3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
SMILESCCc1nccn1C1CCCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O2S/c1-2-12-17-6-8-19(12)11-4-3-7-18(10-11)22(20,21)9-5-13(14,15)16/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeySCOWBLIDRKKVQB-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.36
Rot. Bonds5

About 3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine

3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine (PubChem CID 131961316) has the molecular formula C13H20F3N3O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine.

Molecular Properties

Compound Name3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
PubChem CID131961316
Molecular FormulaC13H20F3N3O2S
Molecular Weight339.38 g/mol
Exact Mass339.12
IUPAC Name3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
SMILESCCc1nccn1C1CCCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O2S/c1-2-12-17-6-8-19(12)11-4-3-7-18(10-11)22(20,21)9-5-13(14,15)16/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeySCOWBLIDRKKVQB-UHFFFAOYSA-N
XLogP2.36
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The IUPAC name of 3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine (CID 131961316) is 3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine.
What is the SMILES notation for 3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The canonical SMILES for 3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine is CCc1nccn1C1CCCN(S(=O)(=O)CCC(F)(F)F)C1.
What is the InChIKey of 3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The InChIKey is SCOWBLIDRKKVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2S/c1-2-12-17-6-8-19(12)11-4-3-7-18(10-11)22(20,21)9-5-13(14,15)16/h6,8,11H,2-5,7,9-10H2,1H3.
What are the key properties of 3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine has a molecular weight of 339.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazol-1-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine is sourced from PubChem (CID 131961316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).