1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C11H15F3N4O3 — CID 128981838

IUPAC1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C11H15F3N4O3/c12-11(13,14)7-21-5-9(19)18-3-1-2-10(20,6-18)8-4-15-17-16-8/h4,20H,1-3,5-7H2,(H,15,16,17)
InChIKeyVTXCRBWLKQVQNT-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.19
Rot. Bonds4

About 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 128981838) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID128981838
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C11H15F3N4O3/c12-11(13,14)7-21-5-9(19)18-3-1-2-10(20,6-18)8-4-15-17-16-8/h4,20H,1-3,5-7H2,(H,15,16,17)
InChIKeyVTXCRBWLKQVQNT-UHFFFAOYSA-N
XLogP0.19
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 128981838) is 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is O=C(COCC(F)(F)F)N1CCCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is VTXCRBWLKQVQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c12-11(13,14)7-21-5-9(19)18-3-1-2-10(20,6-18)8-4-15-17-16-8/h4,20H,1-3,5-7H2,(H,15,16,17).
What are the key properties of 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 308.26 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 128981838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).