2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane

C28H37F7O3 — CID 18344165

IUPAC2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(C3CCC(C(F)(F)Cc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)OC2)CC1
InChIInChI=1S/C28H37F7O3/c1-2-3-17-4-6-19(7-5-17)21-15-36-26(37-16-21)20-8-10-22(11-9-20)27(31,32)14-18-12-23(29)25(24(30)13-18)38-28(33,34)35/h12-13,17,19-22,26H,2-11,14-16H2,1H3
InChIKeyBHEXGAXXLWGFSN-UHFFFAOYSA-N
MW554.59 g/mol
LogP8.44
Rot. Bonds8

About 2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane

2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane (PubChem CID 18344165) has the molecular formula C28H37F7O3 and a molecular weight of 554.59 g/mol. Its IUPAC name is 2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
PubChem CID18344165
Molecular FormulaC28H37F7O3
Molecular Weight554.59 g/mol
Exact Mass554.26
IUPAC Name2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(C3CCC(C(F)(F)Cc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)OC2)CC1
InChIInChI=1S/C28H37F7O3/c1-2-3-17-4-6-19(7-5-17)21-15-36-26(37-16-21)20-8-10-22(11-9-20)27(31,32)14-18-12-23(29)25(24(30)13-18)38-28(33,34)35/h12-13,17,19-22,26H,2-11,14-16H2,1H3
InChIKeyBHEXGAXXLWGFSN-UHFFFAOYSA-N
XLogP8.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(difluoromethoxy)-5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-1,3-difluorobenzene
CID 18344238
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 126501483
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384304
5-[4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 18344446
2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656713
1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene
CID 18344083
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656726
2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 139748673
5-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(1,1,2,2-tetrafluoroethoxy)benzene
CID 18344422
1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene
CID 18344100
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane
CID 140749869
1-(3,4-difluorophenyl)-4-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-fluorobenzene
CID 18343984

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane (CID 18344165) is 2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane is CCCC1CCC(C2COC(C3CCC(C(F)(F)Cc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)OC2)CC1.
What is the InChIKey of 2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The InChIKey is BHEXGAXXLWGFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F7O3/c1-2-3-17-4-6-19(7-5-17)21-15-36-26(37-16-21)20-8-10-22(11-9-20)27(31,32)14-18-12-23(29)25(24(30)13-18)38-28(33,34)35/h12-13,17,19-22,26H,2-11,14-16H2,1H3.
What are the key properties of 2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane has a molecular weight of 554.59 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 18344165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).