3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile

C10H15F3N2O — CID 103367980

IUPAC3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile
SMILESCC1(O)CCN(CC(C#N)C(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O/c1-9(16)2-4-15(5-3-9)7-8(6-14)10(11,12)13/h8,16H,2-5,7H2,1H3
InChIKeyROKFJORLYOAQAC-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.54
Rot. Bonds2

About 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile (PubChem CID 103367980) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile
PubChem CID103367980
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile
SMILESCC1(O)CCN(CC(C#N)C(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O/c1-9(16)2-4-15(5-3-9)7-8(6-14)10(11,12)13/h8,16H,2-5,7H2,1H3
InChIKeyROKFJORLYOAQAC-UHFFFAOYSA-N
XLogP1.54
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.54
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-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile (CID 103367980) is 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile is CC1(O)CCN(CC(C#N)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile?
The InChIKey is ROKFJORLYOAQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c1-9(16)2-4-15(5-3-9)7-8(6-14)10(11,12)13/h8,16H,2-5,7H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile has a molecular weight of 236.24 g/mol, XLogP of 1.54, 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-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanenitrile is sourced from PubChem (CID 103367980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).