1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C13H23F3N2O2 — CID 103205294

IUPAC1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCCNC1CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2/c1-2-6-17-11-4-3-7-18(9-11)12(19)5-8-20-10-13(14,15)16/h11,17H,2-10H2,1H3
InChIKeyMGILHWSBXXAQNU-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.95
Rot. Bonds7

About 1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103205294) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103205294
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCCNC1CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2/c1-2-6-17-11-4-3-7-18(9-11)12(19)5-8-20-10-13(14,15)16/h11,17H,2-10H2,1H3
InChIKeyMGILHWSBXXAQNU-UHFFFAOYSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103205294) is 1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is CCCNC1CCCN(C(=O)CCOCC(F)(F)F)C1.
What is the InChIKey of 1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is MGILHWSBXXAQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-2-6-17-11-4-3-7-18(9-11)12(19)5-8-20-10-13(14,15)16/h11,17H,2-10H2,1H3.
What are the key properties of 1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 296.33 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(propylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103205294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).