4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile

C16H17FN2O — CID 171946734

IUPAC4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESCN1C2CCC1CC(C(=O)c1cc(C#N)ccc1F)C2
InChIInChI=1S/C16H17FN2O/c1-19-12-3-4-13(19)8-11(7-12)16(20)14-6-10(9-18)2-5-15(14)17/h2,5-6,11-13H,3-4,7-8H2,1H3
InChIKeyWKKDJMAQEYQYBD-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.75
Rot. Bonds2

About 4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile

4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (PubChem CID 171946734) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
PubChem CID171946734
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESCN1C2CCC1CC(C(=O)c1cc(C#N)ccc1F)C2
InChIInChI=1S/C16H17FN2O/c1-19-12-3-4-13(19)8-11(7-12)16(20)14-6-10(9-18)2-5-15(14)17/h2,5-6,11-13H,3-4,7-8H2,1H3
InChIKeyWKKDJMAQEYQYBD-UHFFFAOYSA-N
XLogP2.75
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The IUPAC name of 4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (CID 171946734) is 4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is CN1C2CCC1CC(C(=O)c1cc(C#N)ccc1F)C2.
What is the InChIKey of 4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The InChIKey is WKKDJMAQEYQYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-19-12-3-4-13(19)8-11(7-12)16(20)14-6-10(9-18)2-5-15(14)17/h2,5-6,11-13H,3-4,7-8H2,1H3.
What are the key properties of 4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile has a molecular weight of 272.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is sourced from PubChem (CID 171946734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).