3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

C10H13F3N2O — CID 18316936

IUPAC3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1C(C(F)(F)F)C(O)(C#N)C2
InChIInChI=1S/C10H13F3N2O/c1-15-6-2-3-7(15)8(10(11,12)13)9(16,4-6)5-14/h6-8,16H,2-4H2,1H3
InChIKeyQXBDKWXJCRNMIJ-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.29
Rot. Bonds

About 3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 18316936) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID18316936
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1C(C(F)(F)F)C(O)(C#N)C2
InChIInChI=1S/C10H13F3N2O/c1-15-6-2-3-7(15)8(10(11,12)13)9(16,4-6)5-14/h6-8,16H,2-4H2,1H3
InChIKeyQXBDKWXJCRNMIJ-UHFFFAOYSA-N
XLogP1.29
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.29
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 3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 18316936) is 3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is CN1C2CCC1C(C(F)(F)F)C(O)(C#N)C2.
What is the InChIKey of 3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is QXBDKWXJCRNMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-15-6-2-3-7(15)8(10(11,12)13)9(16,4-6)5-14/h6-8,16H,2-4H2,1H3.
What are the key properties of 3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 234.22 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-8-methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 18316936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).