2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine

C13H20F3N3O2S — CID 70771674

IUPAC2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCCCC1CCn1ccnc1
InChIInChI=1S/C13H20F3N3O2S/c14-13(15,16)5-10-22(20,21)19-7-2-1-3-12(19)4-8-18-9-6-17-11-18/h6,9,11-12H,1-5,7-8,10H2
InChIKeyAZOMMQUIJXOFOH-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.41
Rot. Bonds6

About 2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine

2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine (PubChem CID 70771674) has the molecular formula C13H20F3N3O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine.

Molecular Properties

Compound Name2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
PubChem CID70771674
Molecular FormulaC13H20F3N3O2S
Molecular Weight339.38 g/mol
Exact Mass339.12
IUPAC Name2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCCCC1CCn1ccnc1
InChIInChI=1S/C13H20F3N3O2S/c14-13(15,16)5-10-22(20,21)19-7-2-1-3-12(19)4-8-18-9-6-17-11-18/h6,9,11-12H,1-5,7-8,10H2
InChIKeyAZOMMQUIJXOFOH-UHFFFAOYSA-N
XLogP2.41
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The IUPAC name of 2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine (CID 70771674) is 2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine.
What is the SMILES notation for 2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The canonical SMILES for 2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine is O=S(=O)(CCC(F)(F)F)N1CCCCC1CCn1ccnc1.
What is the InChIKey of 2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The InChIKey is AZOMMQUIJXOFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2S/c14-13(15,16)5-10-22(20,21)19-7-2-1-3-12(19)4-8-18-9-6-17-11-18/h6,9,11-12H,1-5,7-8,10H2.
What are the key properties of 2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine has a molecular weight of 339.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imidazol-1-ylethyl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine is sourced from PubChem (CID 70771674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).