2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile

C16H16F2N2O — CID 171939832

IUPAC2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(F)cc1C(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C16H16F2N2O/c17-14-6-10(8-19)13(7-15(14)18)16(21)9-4-11-2-1-3-12(5-9)20-11/h6-7,9,11-12,20H,1-5H2
InChIKeyMKOYKSIAVJPCJH-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.94
Rot. Bonds2

About 2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile

2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile (PubChem CID 171939832) has the molecular formula C16H16F2N2O and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile.

Molecular Properties

Compound Name2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
PubChem CID171939832
Molecular FormulaC16H16F2N2O
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(F)cc1C(=O)C1CC2CCCC(C1)N2
InChIInChI=1S/C16H16F2N2O/c17-14-6-10(8-19)13(7-15(14)18)16(21)9-4-11-2-1-3-12(5-9)20-11/h6-7,9,11-12,20H,1-5H2
InChIKeyMKOYKSIAVJPCJH-UHFFFAOYSA-N
XLogP2.94
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile
CID 171940007
2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834
4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile
CID 171946293
9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone
CID 171941147
9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949519
4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171954047
8-azabicyclo[3.2.1]octan-3-yl-(2,4-difluoro-5-methylphenyl)methanone
CID 171947643
2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-5-fluorobenzonitrile
CID 171946626
9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone
CID 171941494
5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946619
8-azabicyclo[3.2.1]octan-3-yl-(2-fluoro-4-methylphenyl)methanone
CID 171944944
9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 171949569

Frequently Asked Questions

What is the IUPAC name of 2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile?
The IUPAC name of 2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile (CID 171939832) is 2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile.
What is the SMILES notation for 2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile?
The canonical SMILES for 2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile is N#Cc1cc(F)c(F)cc1C(=O)C1CC2CCCC(C1)N2.
What is the InChIKey of 2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile?
The InChIKey is MKOYKSIAVJPCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O/c17-14-6-10(8-19)13(7-15(14)18)16(21)9-4-11-2-1-3-12(5-9)20-11/h6-7,9,11-12,20H,1-5H2.
What are the key properties of 2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile?
2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile has a molecular weight of 290.31 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile is sourced from PubChem (CID 171939832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).