3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile

C17H21FN2O — CID 171954248

IUPAC3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
SMILESCN1C2CCCC1CC(O)(Cc1ccc(C#N)cc1F)C2
InChIInChI=1S/C17H21FN2O/c1-20-14-3-2-4-15(20)10-17(21,9-14)8-13-6-5-12(11-19)7-16(13)18/h5-7,14-15,21H,2-4,8-10H2,1H3
InChIKeyMGTCXVNMWBXELW-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.62
Rot. Bonds2

About 3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile

3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile (PubChem CID 171954248) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
PubChem CID171954248
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
SMILESCN1C2CCCC1CC(O)(Cc1ccc(C#N)cc1F)C2
InChIInChI=1S/C17H21FN2O/c1-20-14-3-2-4-15(20)10-17(21,9-14)8-13-6-5-12(11-19)7-16(13)18/h5-7,14-15,21H,2-4,8-10H2,1H3
InChIKeyMGTCXVNMWBXELW-UHFFFAOYSA-N
XLogP2.62
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-fluorophenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171959060
2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171960877
3-[(3-fluoro-4-methylphenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962228
N-(4-cyanophenyl)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 71908223
3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946719
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43409299
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
CID 171954303
2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
CID 171954263
tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970388
(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98262122

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile (CID 171954248) is 3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile is CN1C2CCCC1CC(O)(Cc1ccc(C#N)cc1F)C2.
What is the InChIKey of 3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile?
The InChIKey is MGTCXVNMWBXELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-20-14-3-2-4-15(20)10-17(21,9-14)8-13-6-5-12(11-19)7-16(13)18/h5-7,14-15,21H,2-4,8-10H2,1H3.
What are the key properties of 3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile?
3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile has a molecular weight of 288.37 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile is sourced from PubChem (CID 171954248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).