2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane)

C206H140F80O21 — CID 159168832

About 2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane)

2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane) (PubChem CID 159168832) has the molecular formula C206H140F80O21 and a molecular weight of 4471.20 g/mol. Its IUPAC name is 2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane).

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane)
• PubChem CID: 159168832
• Molecular Formula: C206H140F80O21
• Molecular Weight: 4471.20 g/mol
• Exact Mass: 4468.86
• IUPAC Name: 2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane)
• SMILES: CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)F)c(F)c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C27H19F11O3.3C26H17F11O3.C26H19F9O3.3C25H17F9O2/c1-12-2-5-22(39-11-12)13-3-4-16(17(28)6-13)14-7-18(29)23(19(30)8-14)27(37,38)41-15-9-20(31)24(21(32)10-15)40-25(33)26(34,35)36;3*1-11-2-3-21(38-10-11)12-4-15(27)22(16(28)5-12)13-6-17(29)23(18(30)7-13)25(33,34)39-14-8-19(31)24(20(32)9-14)40-26(35,36)37;1-12-2-5-22(36-11-12)13-3-4-16(17(27)6-13)14-7-18(28)23(19(29)8-14)26(34,35)38-15-9-20(30)24(21(31)10-15)37-25(32)33;3*1-11-2-3-21(35-10-11)12-4-15(26)22(16(27)5-12)13-6-17(28)23(18(29)7-13)25(33,34)36-14-8-19(30)24(32)20(31)9-14/h3-4,6-10,12,22,25H,2,5,11H2,1H3;3*4-9,11,21H,2-3,10H2,1H3;3-4,6-10,12,22,25H,2,5,11H2,1H3;3*4-9,11,21H,2-3,10H2,1H3
• InChIKey: KLKRDWYQTYTDOJ-UHFFFAOYSA-N
• XLogP: 67.11
• TPSA: 193.83 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 47
• Heavy Atoms: 307
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4471.20
LogP ≤ 5	67.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane)?

The IUPAC name of 2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane) (CID 159168832) is 2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane).

What is the SMILES notation for 2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane)?

The canonical SMILES for 2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane) is CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.CC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane)?

The InChIKey is KLKRDWYQTYTDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F11O3.3C26H17F11O3.C26H19F9O3.3C25H17F9O2/c1-12-2-5-22(39-11-12)13-3-4-16(17(28)6-13)14-7-18(29)23(19(30)8-14)27(37,38)41-15-9-20(31)24(21(32)10-15)40-25(33)26(34,35)36;3*1-11-2-3-21(38-10-11)12-4-15(27)22(16(28)5-12)13-6-17(29)23(18(30)7-13)25(33,34)39-14-8-19(31)24(20(32)9-14)40-26(35,36)37;1-12-2-5-22(36-11-12)13-3-4-16(17(27)6-13)14-7-18(28)23(19(29)8-14)26(34,35)38-15-9-20(30)24(21(31)10-15)37-25(32)33;3*1-11-2-3-21(35-10-11)12-4-15(26)22(16(27)5-12)13-6-17(28)23(18(29)7-13)25(33,34)36-14-8-19(30)24(32)20(31)9-14/h3-4,6-10,12,22,25H,2,5,11H2,1H3;3*4-9,11,21H,2-3,10H2,1H3;3-4,6-10,12,22,25H,2,5,11H2,1H3;3*4-9,11,21H,2-3,10H2,1H3.

What are the key properties of 2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane)?

2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane) has a molecular weight of 4471.20 g/mol, XLogP of 67.11, 47 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane) is sourced from PubChem (CID 159168832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).