5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane

C114H96F36O12 — CID 159187148

About 5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane

5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane (PubChem CID 159187148) has the molecular formula C114H96F36O12 and a molecular weight of 2341.94 g/mol. Its IUPAC name is 5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane.

Molecular Properties

• Compound Name: 5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
• PubChem CID: 159187148
• Molecular Formula: C114H96F36O12
• Molecular Weight: 2341.94 g/mol
• Exact Mass: 2340.63
• IUPAC Name: 5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
• SMILES: CCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)OC1.CCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)OC1.CCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)OC1.CCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)OC1
• InChI: InChI=1S/C30H27F9O3.C29H25F9O3.C28H23F9O3.C27H21F9O3/c1-2-3-4-5-17-6-11-26(40-16-17)19-9-7-18(8-10-19)20-12-22(31)27(23(32)13-20)29(35,36)41-21-14-24(33)28(25(34)15-21)42-30(37,38)39;1-2-3-4-16-5-10-25(39-15-16)18-8-6-17(7-9-18)19-11-21(30)26(22(31)12-19)28(34,35)40-20-13-23(32)27(24(33)14-20)41-29(36,37)38;1-2-3-15-4-9-24(38-14-15)17-7-5-16(6-8-17)18-10-20(29)25(21(30)11-18)27(33,34)39-19-12-22(31)26(23(32)13-19)40-28(35,36)37;1-2-14-3-8-23(37-13-14)16-6-4-15(5-7-16)17-9-19(28)24(20(29)10-17)26(32,33)38-18-11-21(30)25(22(31)12-18)39-27(34,35)36/h7-10,12-15,17,26H,2-6,11,16H2,1H3;6-9,11-14,16,25H,2-5,10,15H2,1H3;5-8,10-13,15,24H,2-4,9,14H2,1H3;4-7,9-12,14,23H,2-3,8,13H2,1H3
• InChIKey: KNPZLTBDHKKZFG-UHFFFAOYSA-N
• XLogP: 37.60
• TPSA: 110.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2341.94
LogP ≤ 5	37.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane?

The IUPAC name of 5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane (CID 159187148) is 5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane.

What is the SMILES notation for 5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane?

The canonical SMILES for 5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane is CCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)OC1.CCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)OC1.CCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)OC1.CCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)OC1.

What is the InChIKey of 5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane?

The InChIKey is KNPZLTBDHKKZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F9O3.C29H25F9O3.C28H23F9O3.C27H21F9O3/c1-2-3-4-5-17-6-11-26(40-16-17)19-9-7-18(8-10-19)20-12-22(31)27(23(32)13-20)29(35,36)41-21-14-24(33)28(25(34)15-21)42-30(37,38)39;1-2-3-4-16-5-10-25(39-15-16)18-8-6-17(7-9-18)19-11-21(30)26(22(31)12-19)28(34,35)40-20-13-23(32)27(24(33)14-20)41-29(36,37)38;1-2-3-15-4-9-24(38-14-15)17-7-5-16(6-8-17)18-10-20(29)25(21(30)11-18)27(33,34)39-19-12-22(31)26(23(32)13-19)40-28(35,36)37;1-2-14-3-8-23(37-13-14)16-6-4-15(5-7-16)17-9-19(28)24(20(29)10-17)26(32,33)38-18-11-21(30)25(22(31)12-18)39-27(34,35)36/h7-10,12-15,17,26H,2-6,11,16H2,1H3;6-9,11-14,16,25H,2-5,10,15H2,1H3;5-8,10-13,15,24H,2-4,9,14H2,1H3;4-7,9-12,14,23H,2-3,8,13H2,1H3.

What are the key properties of 5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane?

5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane has a molecular weight of 2341.94 g/mol, XLogP of 37.60, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-propyloxane is sourced from PubChem (CID 159187148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).