2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane

C27H30F6O2 — CID 140749869

IUPAC2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C27H30F6O2/c1-2-3-16-4-11-25(34-15-16)18-7-5-17(6-8-18)19-9-10-21(22(28)12-19)20-13-23(29)26(24(30)14-20)35-27(31,32)33/h9-10,12-14,16-18,25H,2-8,11,15H2,1H3
InChIKeyVJPBQUWCVZVLLC-UHFFFAOYSA-N
MW500.52 g/mol
LogP8.54
Rot. Bonds6

About 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane

2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane (PubChem CID 140749869) has the molecular formula C27H30F6O2 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane
PubChem CID140749869
Molecular FormulaC27H30F6O2
Molecular Weight500.52 g/mol
Exact Mass500.21
IUPAC Name2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C27H30F6O2/c1-2-3-16-4-11-25(34-15-16)18-7-5-17(6-8-18)19-9-10-21(22(28)12-19)20-13-23(29)26(24(30)14-20)35-27(31,32)33/h9-10,12-14,16-18,25H,2-8,11,15H2,1H3
InChIKeyVJPBQUWCVZVLLC-UHFFFAOYSA-N
XLogP8.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 126501483
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293858
5-[4-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 139710793
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384447
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene
CID 22080196
2-[4-[4-[3,5-difluoro-4-(oxiran-2-yl)phenyl]phenyl]cyclohexyl]-5-propyloxane
CID 90179616
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383228
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656739
5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane
CID 20656925
2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656717

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane?
The IUPAC name of 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane (CID 140749869) is 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane?
The canonical SMILES for 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane is CCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane?
The InChIKey is VJPBQUWCVZVLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6O2/c1-2-3-16-4-11-25(34-15-16)18-7-5-17(6-8-18)19-9-10-21(22(28)12-19)20-13-23(29)26(24(30)14-20)35-27(31,32)33/h9-10,12-14,16-18,25H,2-8,11,15H2,1H3.
What are the key properties of 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane?
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane has a molecular weight of 500.52 g/mol, XLogP of 8.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane is sourced from PubChem (CID 140749869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).