5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane

C30H33F6IO2 — CID 89263166

IUPAC5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane
SMILESFC(F)(F)c1ccc(C2(c3ccc(C(F)(F)F)cc3)OCC(C3CCC(C4CCC(I)CC4)CC3)CO2)cc1
InChIInChI=1S/C30H33F6IO2/c31-29(32,33)25-11-7-23(8-12-25)28(24-9-13-26(14-10-24)30(34,35)36)38-17-22(18-39-28)21-3-1-19(2-4-21)20-5-15-27(37)16-6-20/h7-14,19-22,27H,1-6,15-18H2
InChIKeyXPTBLJKRRDEREL-UHFFFAOYSA-N
MW666.48 g/mol
LogP9.39
Rot. Bonds4

About 5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane

5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane (PubChem CID 89263166) has the molecular formula C30H33F6IO2 and a molecular weight of 666.48 g/mol. Its IUPAC name is 5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane
PubChem CID89263166
Molecular FormulaC30H33F6IO2
Molecular Weight666.48 g/mol
Exact Mass666.14
IUPAC Name5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane
SMILESFC(F)(F)c1ccc(C2(c3ccc(C(F)(F)F)cc3)OCC(C3CCC(C4CCC(I)CC4)CC3)CO2)cc1
InChIInChI=1S/C30H33F6IO2/c31-29(32,33)25-11-7-23(8-12-25)28(24-9-13-26(14-10-24)30(34,35)36)38-17-22(18-39-28)21-3-1-19(2-4-21)20-5-15-27(37)16-6-20/h7-14,19-22,27H,1-6,15-18H2
InChIKeyXPTBLJKRRDEREL-UHFFFAOYSA-N
XLogP9.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.48
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 64593504
2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane
CID 89263159
1-(1-chlorocyclopropyl)-4-(trifluoromethyl)benzene
CID 69409357
5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane
CID 147116324
(2R,3S)-3-chloro-2-[4-(trifluoromethyl)phenyl]oxolane
CID 102201360
2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane
CID 15354982
2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 117194068
1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane
CID 56647379
azane;1-(1-methylcyclopropyl)-4-(trifluoromethyl)benzene
CID 66801661
(4S)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 124509749
methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate
CID 117169995
(3S)-N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]oxolan-3-amine
CID 99823064

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane?
The IUPAC name of 5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane (CID 89263166) is 5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane?
The canonical SMILES for 5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane is FC(F)(F)c1ccc(C2(c3ccc(C(F)(F)F)cc3)OCC(C3CCC(C4CCC(I)CC4)CC3)CO2)cc1.
What is the InChIKey of 5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane?
The InChIKey is XPTBLJKRRDEREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6IO2/c31-29(32,33)25-11-7-23(8-12-25)28(24-9-13-26(14-10-24)30(34,35)36)38-17-22(18-39-28)21-3-1-19(2-4-21)20-5-15-27(37)16-6-20/h7-14,19-22,27H,1-6,15-18H2.
What are the key properties of 5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane?
5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane has a molecular weight of 666.48 g/mol, XLogP of 9.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 89263166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).