4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile

C15H16F2N2O — CID 171954047

IUPAC4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1cc(F)c(F)cc1C1(O)CC2CCCC(C1)N2
InChIInChI=1S/C15H16F2N2O/c16-13-4-9(8-18)12(5-14(13)17)15(20)6-10-2-1-3-11(7-15)19-10/h4-5,10-11,19-20H,1-3,6-7H2
InChIKeyNEFJHAHSMGTGAQ-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.33
Rot. Bonds1

About 4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile

4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile (PubChem CID 171954047) has the molecular formula C15H16F2N2O and a molecular weight of 278.30 g/mol. Its IUPAC name is 4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile.

Molecular Properties

Compound Name4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
PubChem CID171954047
Molecular FormulaC15H16F2N2O
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1cc(F)c(F)cc1C1(O)CC2CCCC(C1)N2
InChIInChI=1S/C15H16F2N2O/c16-13-4-9(8-18)12(5-14(13)17)15(20)6-10-2-1-3-11(7-15)19-10/h4-5,10-11,19-20H,1-3,6-7H2
InChIKeyNEFJHAHSMGTGAQ-UHFFFAOYSA-N
XLogP2.33
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The IUPAC name of 4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile (CID 171954047) is 4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile.
What is the SMILES notation for 4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The canonical SMILES for 4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile is N#Cc1cc(F)c(F)cc1C1(O)CC2CCCC(C1)N2.
What is the InChIKey of 4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The InChIKey is NEFJHAHSMGTGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O/c16-13-4-9(8-18)12(5-14(13)17)15(20)6-10-2-1-3-11(7-15)19-10/h4-5,10-11,19-20H,1-3,6-7H2.
What are the key properties of 4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile?
4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile has a molecular weight of 278.30 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile is sourced from PubChem (CID 171954047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).