2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile

C25H35F2NO2 — CID 54568073

IUPAC2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
SMILESCCCCCCCCC1CCC(C2COC(c3cc(F)c(C#N)c(F)c3)OC2)CC1
InChIInChI=1S/C25H35F2NO2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)21-16-29-25(30-17-21)20-13-23(26)22(15-28)24(27)14-20/h13-14,18-19,21,25H,2-12,16-17H2,1H3
InChIKeyZVGILJIYKRBAMZ-UHFFFAOYSA-N
MW419.56 g/mol
LogP7.06
Rot. Bonds9

About 2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile

2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile (PubChem CID 54568073) has the molecular formula C25H35F2NO2 and a molecular weight of 419.56 g/mol. Its IUPAC name is 2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
PubChem CID54568073
Molecular FormulaC25H35F2NO2
Molecular Weight419.56 g/mol
Exact Mass419.26
IUPAC Name2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
SMILESCCCCCCCCC1CCC(C2COC(c3cc(F)c(C#N)c(F)c3)OC2)CC1
InChIInChI=1S/C25H35F2NO2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)21-16-29-25(30-17-21)20-13-23(26)22(15-28)24(27)14-20/h13-14,18-19,21,25H,2-12,16-17H2,1H3
InChIKeyZVGILJIYKRBAMZ-UHFFFAOYSA-N
XLogP7.06
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.56
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
CID 19738712
4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 59328207
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957
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-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile
CID 175875476
2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile
CID 58839980
2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane
CID 18961528
5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910620
5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane
CID 25031641
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile (CID 54568073) is 2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile is CCCCCCCCC1CCC(C2COC(c3cc(F)c(C#N)c(F)c3)OC2)CC1.
What is the InChIKey of 2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile?
The InChIKey is ZVGILJIYKRBAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2NO2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)21-16-29-25(30-17-21)20-13-23(26)22(15-28)24(27)14-20/h13-14,18-19,21,25H,2-12,16-17H2,1H3.
What are the key properties of 2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile?
2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile has a molecular weight of 419.56 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile is sourced from PubChem (CID 54568073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).