[4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate

C9H11F3N2O3 — CID 164575228

IUPAC[4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESN#CCC1(O)CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)7(15)17-14-5-2-8(16,1-4-13)3-6-14/h16H,1-3,5-6H2
InChIKeyXVQOKMKZPAACTE-UHFFFAOYSA-N
MW252.19 g/mol
LogP0.75
Rot. Bonds2

About [4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate

[4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 164575228) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is [4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID164575228
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name[4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESN#CCC1(O)CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)7(15)17-14-5-2-8(16,1-4-13)3-6-14/h16H,1-3,5-6H2
InChIKeyXVQOKMKZPAACTE-UHFFFAOYSA-N
XLogP0.75
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Cyanopiperidin-1-yl) 2,2,2-trifluoroacetate
CID 66657907
[4-(Cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 69793432
(4-Hydroxy-4-methylpiperidin-1-yl) 2,2,2-trifluoroacetate
CID 153483401
2-(4-Hydroxypiperidin-4-yl)acetonitrile;2,2,2-trifluoroacetic acid
CID 156175916

Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate (CID 164575228) is [4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate is N#CCC1(O)CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is XVQOKMKZPAACTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c10-9(11,12)7(15)17-14-5-2-8(16,1-4-13)3-6-14/h16H,1-3,5-6H2.
What are the key properties of [4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate?
[4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 252.19 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 164575228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).