5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile

C17H19FN2O — CID 171946619

IUPAC5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
SMILESCN1C2CCCC1CC(C(=O)c1ccc(F)cc1C#N)C2
InChIInChI=1S/C17H19FN2O/c1-20-14-3-2-4-15(20)9-11(8-14)17(21)16-6-5-13(18)7-12(16)10-19/h5-7,11,14-15H,2-4,8-9H2,1H3
InChIKeyPRUCLGGKQJXHTI-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.14
Rot. Bonds2

About 5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile

5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile (PubChem CID 171946619) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
PubChem CID171946619
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
SMILESCN1C2CCCC1CC(C(=O)c1ccc(F)cc1C#N)C2
InChIInChI=1S/C17H19FN2O/c1-20-14-3-2-4-15(20)9-11(8-14)17(21)16-6-5-13(18)7-12(16)10-19/h5-7,11,14-15H,2-4,8-9H2,1H3
InChIKeyPRUCLGGKQJXHTI-UHFFFAOYSA-N
XLogP3.14
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945077
3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946719
2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-5-fluorobenzonitrile
CID 171946626
(4-fluoro-2-methoxyphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947337
2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946784
4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946734
(6-fluoro-2-methyl-3-pyridinyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943854
[3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171939633
2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947804
(2,3-difluoro-4-methylphenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 107512751
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4,5-trifluorophenyl)methanone
CID 171948261

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The IUPAC name of 5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile (CID 171946619) is 5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile is CN1C2CCCC1CC(C(=O)c1ccc(F)cc1C#N)C2.
What is the InChIKey of 5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The InChIKey is PRUCLGGKQJXHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-20-14-3-2-4-15(20)9-11(8-14)17(21)16-6-5-13(18)7-12(16)10-19/h5-7,11,14-15H,2-4,8-9H2,1H3.
What are the key properties of 5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile has a molecular weight of 286.35 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile is sourced from PubChem (CID 171946619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).