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

C23H22F2N2O — CID 171939834

IUPAC2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(F)cc1C(=O)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H22F2N2O/c24-21-11-17(13-26)20(12-22(21)25)23(28)16-9-18-7-4-8-19(10-16)27(18)14-15-5-2-1-3-6-15/h1-3,5-6,11-12,16,18-19H,4,7-10,14H2
InChIKeyLZUIOGFDTQLCFP-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.85
Rot. Bonds4

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

2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile (PubChem CID 171939834) has the molecular formula C23H22F2N2O and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile.

Molecular Properties

Compound Name2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
PubChem CID171939834
Molecular FormulaC23H22F2N2O
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(F)cc1C(=O)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H22F2N2O/c24-21-11-17(13-26)20(12-22(21)25)23(28)16-9-18-7-4-8-19(10-16)27(18)14-15-5-2-1-3-6-15/h1-3,5-6,11-12,16,18-19H,4,7-10,14H2
InChIKeyLZUIOGFDTQLCFP-UHFFFAOYSA-N
XLogP4.85
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
CID 171946788
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
CID 171939893
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171943623
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile
CID 171946638
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949521
5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
CID 171944128
6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 171948746
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone
CID 171944441
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile
CID 171942441
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone
CID 171941142
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 171940283

Frequently Asked Questions

What is the IUPAC name of 2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile?
The IUPAC name of 2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile (CID 171939834) is 2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile.
What is the SMILES notation for 2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile?
The canonical SMILES for 2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile is N#Cc1cc(F)c(F)cc1C(=O)C1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile?
The InChIKey is LZUIOGFDTQLCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O/c24-21-11-17(13-26)20(12-22(21)25)23(28)16-9-18-7-4-8-19(10-16)27(18)14-15-5-2-1-3-6-15/h1-3,5-6,11-12,16,18-19H,4,7-10,14H2.
What are the key properties of 2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile?
2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile has a molecular weight of 380.44 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile is sourced from PubChem (CID 171939834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).