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

C27H32FN — CID 19849343

IUPAC2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
SMILESCCCCCCC12CCC(c3ccccc3-c3ccc(C#N)c(F)c3)(CC1)CC2
InChIInChI=1S/C27H32FN/c1-2-3-4-7-12-26-13-16-27(17-14-26,18-15-26)24-9-6-5-8-23(24)21-10-11-22(20-29)25(28)19-21/h5-6,8-11,19H,2-4,7,12-18H2,1H3
InChIKeyZQMXFMHWNSZVRT-UHFFFAOYSA-N
MW389.56 g/mol
LogP7.93
Rot. Bonds7

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

2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile (PubChem CID 19849343) has the molecular formula C27H32FN and a molecular weight of 389.56 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
PubChem CID19849343
Molecular FormulaC27H32FN
Molecular Weight389.56 g/mol
Exact Mass389.25
IUPAC Name2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
SMILESCCCCCCC12CCC(c3ccccc3-c3ccc(C#N)c(F)c3)(CC1)CC2
InChIInChI=1S/C27H32FN/c1-2-3-4-7-12-26-13-16-27(17-14-26,18-15-26)24-9-6-5-8-23(24)21-10-11-22(20-29)25(28)19-21/h5-6,8-11,19H,2-4,7,12-18H2,1H3
InChIKeyZQMXFMHWNSZVRT-UHFFFAOYSA-N
XLogP7.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 57.93
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-nonyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
CID 19849368
2-chloro-4-[2-(4-undecyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile
CID 19849361
2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile
CID 19849379
1-[3-(4-ethylphenyl)-2-fluorophenyl]-4-pentylbicyclo[2.2.2]octane
CID 54378638
2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile
CID 101150013
4-(2-chloro-3-ethylphenyl)-2-fluorobenzonitrile;3-methyl-3-pentylpiperidine
CID 171831579
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile
CID 22045515
4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile
CID 22044625
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
4-(2-ethyl-3-methylphenyl)-2-fluorobenzonitrile
CID 143636725
2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile
CID 22045088

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile (CID 19849343) is 2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile is CCCCCCC12CCC(c3ccccc3-c3ccc(C#N)c(F)c3)(CC1)CC2.
What is the InChIKey of 2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile?
The InChIKey is ZQMXFMHWNSZVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN/c1-2-3-4-7-12-26-13-16-27(17-14-26,18-15-26)24-9-6-5-8-23(24)21-10-11-22(20-29)25(28)19-21/h5-6,8-11,19H,2-4,7,12-18H2,1H3.
What are the key properties of 2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile?
2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile has a molecular weight of 389.56 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-hexyl-1-bicyclo[2.2.2]octanyl)phenyl]benzonitrile is sourced from PubChem (CID 19849343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).