3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile

C17H19FN2O — CID 171946719

IUPAC3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
SMILESCN1C2CCCC1CC(C(=O)c1ccc(C#N)cc1F)C2
InChIInChI=1S/C17H19FN2O/c1-20-13-3-2-4-14(20)9-12(8-13)17(21)15-6-5-11(10-19)7-16(15)18/h5-7,12-14H,2-4,8-9H2,1H3
InChIKeyQXNPYVBIFKECHZ-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.14
Rot. Bonds2

About 3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile

3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile (PubChem CID 171946719) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
PubChem CID171946719
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
SMILESCN1C2CCCC1CC(C(=O)c1ccc(C#N)cc1F)C2
InChIInChI=1S/C17H19FN2O/c1-20-13-3-2-4-14(20)9-12(8-13)17(21)15-6-5-11(10-19)7-16(15)18/h5-7,12-14H,2-4,8-9H2,1H3
InChIKeyQXNPYVBIFKECHZ-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-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946734
5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946619
4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
CID 171946753
(4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945077
2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946784
(4-fluoro-2-methoxyphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947337
(6-fluoro-2-methyl-3-pyridinyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943854
3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile
CID 171946742
(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
4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile
CID 171946293
3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
CID 171954248

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile (CID 171946719) is 3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile is CN1C2CCCC1CC(C(=O)c1ccc(C#N)cc1F)C2.
What is the InChIKey of 3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The InChIKey is QXNPYVBIFKECHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-20-13-3-2-4-14(20)9-12(8-13)17(21)15-6-5-11(10-19)7-16(15)18/h5-7,12-14H,2-4,8-9H2,1H3.
What are the key properties of 3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
3-fluoro-4-(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 3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile is sourced from PubChem (CID 171946719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).