5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane

C25H37F3O2 — CID 150918398

IUPAC5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
SMILESCCCCCCCCCC1COC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C25H37F3O2/c1-2-3-4-5-6-7-8-9-18-16-29-25(30-17-18)20-12-10-19(11-13-20)21-14-22(26)24(28)23(27)15-21/h14-15,18-20,25H,2-13,16-17H2,1H3
InChIKeyLDMMRYQRCKGXEZ-UHFFFAOYSA-N
MW426.56 g/mol
LogP7.51
Rot. Bonds10

About 5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane

5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane (PubChem CID 150918398) has the molecular formula C25H37F3O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
PubChem CID150918398
Molecular FormulaC25H37F3O2
Molecular Weight426.56 g/mol
Exact Mass426.27
IUPAC Name5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
SMILESCCCCCCCCCC1COC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C25H37F3O2/c1-2-3-4-5-6-7-8-9-18-16-29-25(30-17-18)20-12-10-19(11-13-20)21-14-22(26)24(28)23(27)15-21/h14-15,18-20,25H,2-13,16-17H2,1H3
InChIKeyLDMMRYQRCKGXEZ-UHFFFAOYSA-N
XLogP7.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene
CID 67789259
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
2-heptyl-6-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867239
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane
CID 158294877
5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 67571085
5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 20656876
2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837354
5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane
CID 140976186
2-[4-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
CID 123153909
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 123698189
5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910620

Frequently Asked Questions

What is the IUPAC name of 5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane (CID 150918398) is 5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane is CCCCCCCCCC1COC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1.
What is the InChIKey of 5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane?
The InChIKey is LDMMRYQRCKGXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3O2/c1-2-3-4-5-6-7-8-9-18-16-29-25(30-17-18)20-12-10-19(11-13-20)21-14-22(26)24(28)23(27)15-21/h14-15,18-20,25H,2-13,16-17H2,1H3.
What are the key properties of 5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane?
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane has a molecular weight of 426.56 g/mol, XLogP of 7.51, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 150918398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).