2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane

C30H31F11O4 — CID 90180284

IUPAC2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)cc3)CC2)OC1
InChIInChI=1S/C30H31F11O4/c1-2-3-17-4-13-25(42-16-17)18-5-7-19(8-6-18)27(33,34)43-21-11-9-20(10-12-21)28(35,36)44-22-14-23(31)26(24(32)15-22)29(37,38)45-30(39,40)41/h9-12,14-15,17-19,25H,2-8,13,16H2,1H3
InChIKeyQPLGNEJASNDEEC-UHFFFAOYSA-N
MW664.55 g/mol
LogP10.05
Rot. Bonds11

About 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane

2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane (PubChem CID 90180284) has the molecular formula C30H31F11O4 and a molecular weight of 664.55 g/mol. Its IUPAC name is 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
PubChem CID90180284
Molecular FormulaC30H31F11O4
Molecular Weight664.55 g/mol
Exact Mass664.20
IUPAC Name2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)cc3)CC2)OC1
InChIInChI=1S/C30H31F11O4/c1-2-3-17-4-13-25(42-16-17)18-5-7-19(8-6-18)27(33,34)43-21-11-9-20(10-12-21)28(35,36)44-22-14-23(31)26(24(32)15-22)29(37,38)45-30(39,40)41/h9-12,14-15,17-19,25H,2-8,13,16H2,1H3
InChIKeyQPLGNEJASNDEEC-UHFFFAOYSA-N
XLogP10.05
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.55
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 126501483
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 90180126
5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90180125
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane
CID 90180201
5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90179493
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-6-propylnaphthalene
CID 90180207
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(5-propyloxan-2-yl)-1,3-dioxane
CID 59207574
5-(5-butyloxan-2-yl)-2-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-dioxane
CID 89280327
1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
CID 58942461
2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane
CID 118592700
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane?
The IUPAC name of 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane (CID 90180284) is 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane?
The canonical SMILES for 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane is CCCC1CCC(C2CCC(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)cc3)CC2)OC1.
What is the InChIKey of 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane?
The InChIKey is QPLGNEJASNDEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F11O4/c1-2-3-17-4-13-25(42-16-17)18-5-7-19(8-6-18)27(33,34)43-21-11-9-20(10-12-21)28(35,36)44-22-14-23(31)26(24(32)15-22)29(37,38)45-30(39,40)41/h9-12,14-15,17-19,25H,2-8,13,16H2,1H3.
What are the key properties of 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane?
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane has a molecular weight of 664.55 g/mol, XLogP of 10.05, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane is sourced from PubChem (CID 90180284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).