2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile

C24H34FN — CID 19987994

IUPAC2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile
SMILESCCCCCCCCCC1CC=C(CCc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C24H34FN/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)14-15-22-16-17-23(19-26)24(25)18-22/h12,16-18,20H,2-11,13-15H2,1H3
InChIKeyIPJIIBBLHSZAGL-UHFFFAOYSA-N
MW355.54 g/mol
LogP7.50
Rot. Bonds11

About 2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile

2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile (PubChem CID 19987994) has the molecular formula C24H34FN and a molecular weight of 355.54 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile
PubChem CID19987994
Molecular FormulaC24H34FN
Molecular Weight355.54 g/mol
Exact Mass355.27
IUPAC Name2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile
SMILESCCCCCCCCCC1CC=C(CCc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C24H34FN/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)14-15-22-16-17-23(19-26)24(25)18-22/h12,16-18,20H,2-11,13-15H2,1H3
InChIKeyIPJIIBBLHSZAGL-UHFFFAOYSA-N
XLogP7.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.54
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile
CID 19988187
4-[2-(4-decylcyclohexen-1-yl)ethyl]-1,2-difluorobenzene
CID 67831361
1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene
CID 19988134
1-[2-(4-decylcyclohexen-1-yl)ethyl]-4-fluorobenzene
CID 19987921
4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile
CID 19988290
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
4-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-hexylbenzene
CID 19987960
1-[2-[4-[2-(4-decylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-fluorobenzene
CID 19988202
2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile
CID 18984143
1-butyl-4-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluorobenzene
CID 19987957
1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
CID 19988246
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene
CID 18647719

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile (CID 19987994) is 2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile is CCCCCCCCCC1CC=C(CCc2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile?
The InChIKey is IPJIIBBLHSZAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)14-15-22-16-17-23(19-26)24(25)18-22/h12,16-18,20H,2-11,13-15H2,1H3.
What are the key properties of 2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile?
2-fluoro-4-[2-(4-nonylcyclohexen-1-yl)ethyl]benzonitrile has a molecular weight of 355.54 g/mol, XLogP of 7.50, 11 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-nonylcyclohexen-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 19987994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).