5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane

C25H35F3O3 — CID 25031641

IUPAC5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane
SMILESCCCCC1CCC(C2COC(C3CCC(c4cc(F)c(F)c(F)c4)OC3)OC2)CC1
InChIInChI=1S/C25H35F3O3/c1-2-3-4-16-5-7-17(8-6-16)20-14-30-25(31-15-20)18-9-10-23(29-13-18)19-11-21(26)24(28)22(27)12-19/h11-12,16-18,20,23,25H,2-10,13-15H2,1H3
InChIKeyLQRQEACLTXZFJS-UHFFFAOYSA-N
MW440.55 g/mol
LogP6.56
Rot. Bonds6

About 5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane

5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane (PubChem CID 25031641) has the molecular formula C25H35F3O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane
PubChem CID25031641
Molecular FormulaC25H35F3O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane
SMILESCCCCC1CCC(C2COC(C3CCC(c4cc(F)c(F)c(F)c4)OC3)OC2)CC1
InChIInChI=1S/C25H35F3O3/c1-2-3-4-16-5-7-17(8-6-16)20-14-30-25(31-15-20)18-9-10-23(29-13-18)19-11-21(26)24(28)22(27)12-19/h11-12,16-18,20,23,25H,2-10,13-15H2,1H3
InChIKeyLQRQEACLTXZFJS-UHFFFAOYSA-N
XLogP6.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 20656876
2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 123726896
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
CID 19738712
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-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-5-pentyloxane
CID 140842991
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656726
2-(4-ethylphenyl)-5-(4-pentylcyclohexyl)oxane
CID 58620441
2-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]oxan-3-yl]-5-methyl-1,3-dioxane
CID 91603709
2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
CID 54568073
5-butyl-2-(4-fluorophenyl)oxane
CID 21247644
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane?
The IUPAC name of 5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane (CID 25031641) is 5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane.
What is the SMILES notation for 5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane?
The canonical SMILES for 5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane is CCCCC1CCC(C2COC(C3CCC(c4cc(F)c(F)c(F)c4)OC3)OC2)CC1.
What is the InChIKey of 5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane?
The InChIKey is LQRQEACLTXZFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3O3/c1-2-3-4-16-5-7-17(8-6-16)20-14-30-25(31-15-20)18-9-10-23(29-13-18)19-11-21(26)24(28)22(27)12-19/h11-12,16-18,20,23,25H,2-10,13-15H2,1H3.
What are the key properties of 5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane?
5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane has a molecular weight of 440.55 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane is sourced from PubChem (CID 25031641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).