(1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

C10H13F3N2O — CID 10944366

IUPAC(1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(O)C[C@H]2CC[C@@H](C1)N2CC(F)(F)F
InChIInChI=1S/C10H13F3N2O/c11-10(12,13)6-15-7-1-2-8(15)4-9(16,3-7)5-14/h7-8,16H,1-4,6H2/t7-,8+,9?
InChIKeyWKFLXVYWJYJNLS-JVHMLUBASA-N
MW234.22 g/mol
LogP1.43
Rot. Bonds1

About (1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

(1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 10944366) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is (1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name(1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID10944366
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name(1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(O)C[C@H]2CC[C@@H](C1)N2CC(F)(F)F
InChIInChI=1S/C10H13F3N2O/c11-10(12,13)6-15-7-1-2-8(15)4-9(16,3-7)5-14/h7-8,16H,1-4,6H2/t7-,8+,9?
InChIKeyWKFLXVYWJYJNLS-JVHMLUBASA-N
XLogP1.43
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.43
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 (1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of (1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 10944366) is (1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for (1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for (1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is N#CC1(O)C[C@H]2CC[C@@H](C1)N2CC(F)(F)F.
What is the InChIKey of (1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is WKFLXVYWJYJNLS-JVHMLUBASA-N. The full InChI is InChI=1S/C10H13F3N2O/c11-10(12,13)6-15-7-1-2-8(15)4-9(16,3-7)5-14/h7-8,16H,1-4,6H2/t7-,8+,9?.
What are the key properties of (1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
(1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 234.22 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-hydroxy-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 10944366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).