3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile

C9H13F3N2O — CID 126774942

IUPAC3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(15)3-1-5-14(7-8)6-2-4-13/h15H,1-3,5-7H2
InChIKeyWOLUBDQRZOAWPV-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.29
Rot. Bonds2

About 3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile

3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile (PubChem CID 126774942) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile
PubChem CID126774942
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(15)3-1-5-14(7-8)6-2-4-13/h15H,1-3,5-7H2
InChIKeyWOLUBDQRZOAWPV-UHFFFAOYSA-N
XLogP1.29
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile (CID 126774942) is 3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile is N#CCCN1CCCC(O)(C(F)(F)F)C1.
What is the InChIKey of 3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile?
The InChIKey is WOLUBDQRZOAWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)8(15)3-1-5-14(7-8)6-2-4-13/h15H,1-3,5-7H2.
What are the key properties of 3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile?
3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile has a molecular weight of 222.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]propanenitrile is sourced from PubChem (CID 126774942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).