3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile

C12H15F3N2O — CID 114247450

IUPAC3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile
SMILESN#CC(CN1CC2CC3CC2C1C3O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)8(3-16)5-17-4-7-1-6-2-9(7)10(17)11(6)18/h6-11,18H,1-2,4-5H2
InChIKeyMUIXOEODWYUPRS-UHFFFAOYSA-N
MW260.26 g/mol
LogP1.39
Rot. Bonds2

About 3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile (PubChem CID 114247450) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile
PubChem CID114247450
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile
SMILESN#CC(CN1CC2CC3CC2C1C3O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)8(3-16)5-17-4-7-1-6-2-9(7)10(17)11(6)18/h6-11,18H,1-2,4-5H2
InChIKeyMUIXOEODWYUPRS-UHFFFAOYSA-N
XLogP1.39
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile (CID 114247450) is 3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile is N#CC(CN1CC2CC3CC2C1C3O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile?
The InChIKey is MUIXOEODWYUPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-12(14,15)8(3-16)5-17-4-7-1-6-2-9(7)10(17)11(6)18/h6-11,18H,1-2,4-5H2.
What are the key properties of 3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile has a molecular weight of 260.26 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methyl]propanenitrile is sourced from PubChem (CID 114247450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).