1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone

C13H23F3N2O2 — CID 83992300

IUPAC1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone
SMILESCCC(O)CC1CC(NCC(F)(F)F)CN(C(C)=O)C1
InChIInChI=1S/C13H23F3N2O2/c1-3-12(20)5-10-4-11(17-8-13(14,15)16)7-18(6-10)9(2)19/h10-12,17,20H,3-8H2,1-2H3
InChIKeySIKGCXCYJCPMGX-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.54
Rot. Bonds5

About 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone

1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone (PubChem CID 83992300) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone
PubChem CID83992300
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone
SMILESCCC(O)CC1CC(NCC(F)(F)F)CN(C(C)=O)C1
InChIInChI=1S/C13H23F3N2O2/c1-3-12(20)5-10-4-11(17-8-13(14,15)16)7-18(6-10)9(2)19/h10-12,17,20H,3-8H2,1-2H3
InChIKeySIKGCXCYJCPMGX-UHFFFAOYSA-N
XLogP1.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone (CID 83992300) is 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone is CCC(O)CC1CC(NCC(F)(F)F)CN(C(C)=O)C1.
What is the InChIKey of 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone?
The InChIKey is SIKGCXCYJCPMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-3-12(20)5-10-4-11(17-8-13(14,15)16)7-18(6-10)9(2)19/h10-12,17,20H,3-8H2,1-2H3.
What are the key properties of 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone?
1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone has a molecular weight of 296.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxybutyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 83992300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).