3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile

C11H12F3N3O — CID 18352162

IUPAC3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile
SMILESN#CC1(O)CC2CCC(C#N)(C1)N2CC(F)(F)F
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)7-17-8-1-2-9(17,5-15)4-10(18,3-8)6-16/h8,18H,1-4,7H2
InChIKeyKNBCYAPWVNJNJO-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.32
Rot. Bonds1

About 3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile

3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile (PubChem CID 18352162) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is 3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile.

Molecular Properties

Compound Name3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile
PubChem CID18352162
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile
SMILESN#CC1(O)CC2CCC(C#N)(C1)N2CC(F)(F)F
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)7-17-8-1-2-9(17,5-15)4-10(18,3-8)6-16/h8,18H,1-4,7H2
InChIKeyKNBCYAPWVNJNJO-UHFFFAOYSA-N
XLogP1.32
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile?
The IUPAC name of 3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile (CID 18352162) is 3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile.
What is the SMILES notation for 3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile?
The canonical SMILES for 3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile is N#CC1(O)CC2CCC(C#N)(C1)N2CC(F)(F)F.
What is the InChIKey of 3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile?
The InChIKey is KNBCYAPWVNJNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O/c12-11(13,14)7-17-8-1-2-9(17,5-15)4-10(18,3-8)6-16/h8,18H,1-4,7H2.
What are the key properties of 3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile?
3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile has a molecular weight of 259.23 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-1,3-dicarbonitrile is sourced from PubChem (CID 18352162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).