2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile

C22H21FN2O — CID 171946638

IUPAC2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1C(=O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H21FN2O/c23-21-8-4-7-19(20(21)13-24)22(26)16-11-17-9-10-18(12-16)25(17)14-15-5-2-1-3-6-15/h1-8,16-18H,9-12,14H2
InChIKeyJMRJSNXRDNSABY-UHFFFAOYSA-N
MW348.42 g/mol
LogP4.32
Rot. Bonds4

About 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile

2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile (PubChem CID 171946638) has the molecular formula C22H21FN2O and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile
PubChem CID171946638
Molecular FormulaC22H21FN2O
Molecular Weight348.42 g/mol
Exact Mass348.16
IUPAC Name2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1C(=O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H21FN2O/c23-21-8-4-7-19(20(21)13-24)22(26)16-11-17-9-10-18(12-16)25(17)14-15-5-2-1-3-6-15/h1-8,16-18H,9-12,14H2
InChIKeyJMRJSNXRDNSABY-UHFFFAOYSA-N
XLogP4.32
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171943623
2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834
5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
CID 171946788
2-(cyclopropanecarbonyl)-6-fluorobenzonitrile
CID 130136989
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947479
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone
CID 171943598
6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
CID 171943972
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
CID 171947623
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947798
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone
CID 171941142
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-fluoro-2-methylphenyl)methanone
CID 171945071
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
CID 171939893

Frequently Asked Questions

What is the IUPAC name of 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile?
The IUPAC name of 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile (CID 171946638) is 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile?
The canonical SMILES for 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile is N#Cc1c(F)cccc1C(=O)C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile?
The InChIKey is JMRJSNXRDNSABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O/c23-21-8-4-7-19(20(21)13-24)22(26)16-11-17-9-10-18(12-16)25(17)14-15-5-2-1-3-6-15/h1-8,16-18H,9-12,14H2.
What are the key properties of 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile?
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile has a molecular weight of 348.42 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile is sourced from PubChem (CID 171946638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).