2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile

C24H34FN — CID 19849379

IUPAC2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile
SMILESCCCCCCCCCC12CCC(c3ccc(C#N)c(F)c3)(CC1)CC2
InChIInChI=1S/C24H34FN/c1-2-3-4-5-6-7-8-11-23-12-15-24(16-13-23,17-14-23)21-10-9-20(19-26)22(25)18-21/h9-10,18H,2-8,11-17H2,1H3
InChIKeyGUNNPKVNQWSDNY-UHFFFAOYSA-N
MW355.54 g/mol
LogP7.43
Rot. Bonds9

About 2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile

2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile (PubChem CID 19849379) has the molecular formula C24H34FN and a molecular weight of 355.54 g/mol. Its IUPAC name is 2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile
PubChem CID19849379
Molecular FormulaC24H34FN
Molecular Weight355.54 g/mol
Exact Mass355.27
IUPAC Name2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile
SMILESCCCCCCCCCC12CCC(c3ccc(C#N)c(F)c3)(CC1)CC2
InChIInChI=1S/C24H34FN/c1-2-3-4-5-6-7-8-11-23-12-15-24(16-13-23,17-14-23)21-10-9-20(19-26)22(25)18-21/h9-10,18H,2-8,11-17H2,1H3
InChIKeyGUNNPKVNQWSDNY-UHFFFAOYSA-N
XLogP7.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.54
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
CID 19849343
2-fluoro-4-[2-(4-nonyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
CID 19849368
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
CID 19849361
5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile
CID 70463644
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate
CID 70501230
1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane
CID 54045269
[1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate
CID 69129466
1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane
CID 20816614

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile?
The IUPAC name of 2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile (CID 19849379) is 2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile is CCCCCCCCCC12CCC(c3ccc(C#N)c(F)c3)(CC1)CC2.
What is the InChIKey of 2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile?
The InChIKey is GUNNPKVNQWSDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN/c1-2-3-4-5-6-7-8-11-23-12-15-24(16-13-23,17-14-23)21-10-9-20(19-26)22(25)18-21/h9-10,18H,2-8,11-17H2,1H3.
What are the key properties of 2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile?
2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile has a molecular weight of 355.54 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile is sourced from PubChem (CID 19849379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).