8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile

C10H14F2N2O — CID 18352160

IUPAC8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(O)CC2CCC(C1)N2CC(F)F
InChIInChI=1S/C10H14F2N2O/c11-9(12)5-14-7-1-2-8(14)4-10(15,3-7)6-13/h7-9,15H,1-5H2
InChIKeyYDQPZGBMOHJNBF-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.13
Rot. Bonds2

About 8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile

8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 18352160) has the molecular formula C10H14F2N2O and a molecular weight of 216.23 g/mol. Its IUPAC name is 8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID18352160
Molecular FormulaC10H14F2N2O
Molecular Weight216.23 g/mol
Exact Mass216.11
IUPAC Name8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(O)CC2CCC(C1)N2CC(F)F
InChIInChI=1S/C10H14F2N2O/c11-9(12)5-14-7-1-2-8(14)4-10(15,3-7)6-13/h7-9,15H,1-5H2
InChIKeyYDQPZGBMOHJNBF-UHFFFAOYSA-N
XLogP1.13
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.13
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 8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 18352160) is 8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile is N#CC1(O)CC2CCC(C1)N2CC(F)F.
What is the InChIKey of 8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is YDQPZGBMOHJNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O/c11-9(12)5-14-7-1-2-8(14)4-10(15,3-7)6-13/h7-9,15H,1-5H2.
What are the key properties of 8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile?
8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 216.23 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoroethyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 18352160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).