3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol

C12H23F3N2OS — CID 103781905

IUPAC3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2OS/c13-12(14,15)10-17-5-2-11(3-6-17)16-4-9-19-8-1-7-18/h11,16,18H,1-10H2
InChIKeyKJHNKEHWUDCJPO-UHFFFAOYSA-N
MW300.39 g/mol
LogP1.72
Rot. Bonds8

About 3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol

3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 103781905) has the molecular formula C12H23F3N2OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol
PubChem CID103781905
Molecular FormulaC12H23F3N2OS
Molecular Weight300.39 g/mol
Exact Mass300.15
IUPAC Name3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2OS/c13-12(14,15)10-17-5-2-11(3-6-17)16-4-9-19-8-1-7-18/h11,16,18H,1-10H2
InChIKeyKJHNKEHWUDCJPO-UHFFFAOYSA-N
XLogP1.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol (CID 103781905) is 3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol is OCCCSCCNC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is KJHNKEHWUDCJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2OS/c13-12(14,15)10-17-5-2-11(3-6-17)16-4-9-19-8-1-7-18/h11,16,18H,1-10H2.
What are the key properties of 3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 300.39 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103781905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).