1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one

C13H22F3NO2 — CID 154978838

IUPAC1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCC1CC(C)C(C(C)O)N(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-4-10-5-8(2)12(9(3)18)17(7-10)11(19)6-13(14,15)16/h8-10,12,18H,4-7H2,1-3H3
InChIKeyRBDOBUOCZHDXOY-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.58
Rot. Bonds3

About 1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 154978838) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID154978838
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCC1CC(C)C(C(C)O)N(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-4-10-5-8(2)12(9(3)18)17(7-10)11(19)6-13(14,15)16/h8-10,12,18H,4-7H2,1-3H3
InChIKeyRBDOBUOCZHDXOY-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 154978838) is 1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one is CCC1CC(C)C(C(C)O)N(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is RBDOBUOCZHDXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-4-10-5-8(2)12(9(3)18)17(7-10)11(19)6-13(14,15)16/h8-10,12,18H,4-7H2,1-3H3.
What are the key properties of 1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 281.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-2-(1-hydroxyethyl)-3-methylpiperidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 154978838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).