2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane

C25H38F2O2 — CID 22406195

IUPAC2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
SMILESCCCCCCCCC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1C
InChIInChI=1S/C25H38F2O2/c1-3-4-5-6-7-8-9-22-17-28-25(29-18(22)2)20-12-10-19(11-13-20)21-14-15-23(26)24(27)16-21/h14-16,18-20,22,25H,3-13,17H2,1-2H3
InChIKeyFHLDMZKOYZGPJT-UHFFFAOYSA-N
MW408.57 g/mol
LogP7.37
Rot. Bonds9

About 2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane

2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane (PubChem CID 22406195) has the molecular formula C25H38F2O2 and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
PubChem CID22406195
Molecular FormulaC25H38F2O2
Molecular Weight408.57 g/mol
Exact Mass408.28
IUPAC Name2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
SMILESCCCCCCCCC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1C
InChIInChI=1S/C25H38F2O2/c1-3-4-5-6-7-8-9-22-17-28-25(29-18(22)2)20-12-10-19(11-13-20)21-14-15-23(26)24(27)16-21/h14-16,18-20,22,25H,3-13,17H2,1-2H3
InChIKeyFHLDMZKOYZGPJT-UHFFFAOYSA-N
XLogP7.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
CID 67742702
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
CID 54191136
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656739
2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
CID 19738712
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
4-methyl-2-[2-[4-[4-[4-[2-(4-methyl-5-octyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]phenyl]cyclohexyl]ethyl]-5-octyl-1,3-dioxane
CID 22000880
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 67571085

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane?
The IUPAC name of 2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane (CID 22406195) is 2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane is CCCCCCCCC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1C.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane?
The InChIKey is FHLDMZKOYZGPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2O2/c1-3-4-5-6-7-8-9-22-17-28-25(29-18(22)2)20-12-10-19(11-13-20)21-14-15-23(26)24(27)16-21/h14-16,18-20,22,25H,3-13,17H2,1-2H3.
What are the key properties of 2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane?
2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane has a molecular weight of 408.57 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane is sourced from PubChem (CID 22406195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).