4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile

C8H11F3N2O — CID 87382849

IUPAC4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile
SMILESN#CC1(O)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)6-13-3-1-7(14,5-12)2-4-13/h14H,1-4,6H2
InChIKeyATOCZKLQXMHHAZ-UHFFFAOYSA-N
MW208.18 g/mol
LogP0.90
Rot. Bonds1

About 4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile

4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile (PubChem CID 87382849) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile
PubChem CID87382849
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile
SMILESN#CC1(O)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)6-13-3-1-7(14,5-12)2-4-13/h14H,1-4,6H2
InChIKeyATOCZKLQXMHHAZ-UHFFFAOYSA-N
XLogP0.90
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile?
The IUPAC name of 4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile (CID 87382849) is 4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile is N#CC1(O)CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile?
The InChIKey is ATOCZKLQXMHHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c9-8(10,11)6-13-3-1-7(14,5-12)2-4-13/h14H,1-4,6H2.
What are the key properties of 4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile?
4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile has a molecular weight of 208.18 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2,2,2-trifluoroethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 87382849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).