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

C28H40FN — CID 19988187

IUPAC2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile
SMILESCCCCCCCC1CCC(C2CC=C(CCc3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C28H40FN/c1-2-3-4-5-6-7-22-10-15-25(16-11-22)26-17-12-23(13-18-26)8-9-24-14-19-27(21-30)28(29)20-24/h12,14,19-20,22,25-26H,2-11,13,15-18H2,1H3
InChIKeyAZHWHVREJFHTGL-UHFFFAOYSA-N
MW409.63 g/mol
LogP8.52
Rot. Bonds10

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

2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile (PubChem CID 19988187) has the molecular formula C28H40FN and a molecular weight of 409.63 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile
PubChem CID19988187
Molecular FormulaC28H40FN
Molecular Weight409.63 g/mol
Exact Mass409.31
IUPAC Name2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile
SMILESCCCCCCCC1CCC(C2CC=C(CCc3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C28H40FN/c1-2-3-4-5-6-7-22-10-15-25(16-11-22)26-17-12-23(13-18-26)8-9-24-14-19-27(21-30)28(29)20-24/h12,14,19-20,22,25-26H,2-11,13,15-18H2,1H3
InChIKeyAZHWHVREJFHTGL-UHFFFAOYSA-N
XLogP8.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.63
LogP ≤ 58.52
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-nonylcyclohexen-1-yl)ethyl]benzonitrile
CID 19987994
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene
CID 18647719
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene
CID 19988191
1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988273
1-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19987930
1-ethyl-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 18647721
4-[2-(4-decylcyclohexen-1-yl)ethyl]-1,2-difluorobenzene
CID 67831361
1-butyl-4-[2-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]ethyl]-2-fluorobenzene
CID 19988165
1-ethyl-2-fluoro-4-[2-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzene
CID 19988134
4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile
CID 19988290
1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988235

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile (CID 19988187) is 2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile is CCCCCCCC1CCC(C2CC=C(CCc3ccc(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile?
The InChIKey is AZHWHVREJFHTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN/c1-2-3-4-5-6-7-22-10-15-25(16-11-22)26-17-12-23(13-18-26)8-9-24-14-19-27(21-30)28(29)20-24/h12,14,19-20,22,25-26H,2-11,13,15-18H2,1H3.
What are the key properties of 2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile?
2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile has a molecular weight of 409.63 g/mol, XLogP of 8.52, 10 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-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 19988187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).