2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane

C33H35F13O5 — CID 90180201

IUPAC2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane
SMILESCCCCCCCC1COC(C2CCC(C(F)(F)Oc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C33H35F13O5/c1-2-3-4-5-6-7-18-16-47-29(48-17-18)19-8-10-20(11-9-19)30(38,39)49-21-12-23(34)27(24(35)13-21)31(40,41)50-22-14-25(36)28(26(37)15-22)32(42,43)51-33(44,45)46/h12-15,18-20,29H,2-11,16-17H2,1H3
InChIKeyWXVHRYVHRDLUAL-UHFFFAOYSA-N
MW758.61 g/mol
LogP11.08
Rot. Bonds15

About 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane

2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane (PubChem CID 90180201) has the molecular formula C33H35F13O5 and a molecular weight of 758.61 g/mol. Its IUPAC name is 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane
PubChem CID90180201
Molecular FormulaC33H35F13O5
Molecular Weight758.61 g/mol
Exact Mass758.23
IUPAC Name2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane
SMILESCCCCCCCC1COC(C2CCC(C(F)(F)Oc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C33H35F13O5/c1-2-3-4-5-6-7-18-16-47-29(48-17-18)19-8-10-20(11-9-19)30(38,39)49-21-12-23(34)27(24(35)13-21)31(40,41)50-22-14-25(36)28(26(37)15-22)32(42,43)51-33(44,45)46/h12-15,18-20,29H,2-11,16-17H2,1H3
InChIKeyWXVHRYVHRDLUAL-UHFFFAOYSA-N
XLogP11.08
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.61
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane with MolForge

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Related Compounds

2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 90180126
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 90180284
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
CID 161089736
2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 123612296
2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 122577184
5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90180125
2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 134222409
5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90179493
2-[4-[4-[[4-(4-but-3-enyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 59329641
2-[[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenoxy]-difluoromethyl]-5-pentyl-1,3-dioxane
CID 89280495
5-[(4-butylcyclohexyl)-difluoromethoxy]-1,3-difluoro-2-methylbenzene
CID 134472887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane?
The IUPAC name of 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane (CID 90180201) is 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane?
The canonical SMILES for 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane is CCCCCCCC1COC(C2CCC(C(F)(F)Oc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane?
The InChIKey is WXVHRYVHRDLUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F13O5/c1-2-3-4-5-6-7-18-16-47-29(48-17-18)19-8-10-20(11-9-19)30(38,39)49-21-12-23(34)27(24(35)13-21)31(40,41)50-22-14-25(36)28(26(37)15-22)32(42,43)51-33(44,45)46/h12-15,18-20,29H,2-11,16-17H2,1H3.
What are the key properties of 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane?
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane has a molecular weight of 758.61 g/mol, XLogP of 11.08, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane is sourced from PubChem (CID 90180201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).