2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile

C28H39F2N — CID 54532479

IUPAC2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
SMILESCCCCCCCC1CCC(C=CC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C28H39F2N/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)25-18-27(29)26(20-31)28(30)19-25/h12-13,18-19,21-24H,2-11,14-17H2,1H3
InChIKeyYXMISLICQHUHRD-UHFFFAOYSA-N
MW427.62 g/mol
LogP8.83
Rot. Bonds9

About 2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile

2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile (PubChem CID 54532479) has the molecular formula C28H39F2N and a molecular weight of 427.62 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
PubChem CID54532479
Molecular FormulaC28H39F2N
Molecular Weight427.62 g/mol
Exact Mass427.31
IUPAC Name2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
SMILESCCCCCCCC1CCC(C=CC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C28H39F2N/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)25-18-27(29)26(20-31)28(30)19-25/h12-13,18-19,21-24H,2-11,14-17H2,1H3
InChIKeyYXMISLICQHUHRD-UHFFFAOYSA-N
XLogP8.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.62
LogP ≤ 58.83
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

4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 20708995
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957
2,6-difluoro-4-[4-[(E)-2-(4-prop-2-enylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67741326
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
CID 18657439
2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
CID 54568073
2,6-difluoro-4-(6-pentyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)benzonitrile
CID 58840013

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile (CID 54532479) is 2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile is CCCCCCCC1CCC(C=CC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile?
The InChIKey is YXMISLICQHUHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)25-18-27(29)26(20-31)28(30)19-25/h12-13,18-19,21-24H,2-11,14-17H2,1H3.
What are the key properties of 2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile?
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile has a molecular weight of 427.62 g/mol, XLogP of 8.83, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 54532479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).