2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene

C28H19F13O3 — CID 89285776

About 2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene

2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene (PubChem CID 89285776) has the molecular formula C28H19F13O3 and a molecular weight of 650.43 g/mol. Its IUPAC name is 2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene.

Molecular Properties

• Compound Name: 2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene
• PubChem CID: 89285776
• Molecular Formula: C28H19F13O3
• Molecular Weight: 650.43 g/mol
• Exact Mass: 650.11
• IUPAC Name: 2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene
• SMILES: Cc1cc(F)c(C(F)(F)Oc2cc(F)c(C(F)(F)OC3CCC(c4cc(F)c(OC(F)(F)F)c(F)c4)CC3)c(F)c2)c(F)c1
• InChI: InChI=1S/C28H19F13O3/c1-12-6-17(29)23(18(30)7-12)27(37,38)43-16-10-19(31)24(20(32)11-16)26(35,36)42-15-4-2-13(3-5-15)14-8-21(33)25(22(34)9-14)44-28(39,40)41/h6-11,13,15H,2-5H2,1H3
• InChIKey: ZDXCFVJZBBAKMD-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.43
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene?

The IUPAC name of 2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene (CID 89285776) is 2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene.

What is the SMILES notation for 2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene?

The canonical SMILES for 2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene is Cc1cc(F)c(C(F)(F)Oc2cc(F)c(C(F)(F)OC3CCC(c4cc(F)c(OC(F)(F)F)c(F)c4)CC3)c(F)c2)c(F)c1.

What is the InChIKey of 2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene?

The InChIKey is ZDXCFVJZBBAKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F13O3/c1-12-6-17(29)23(18(30)7-12)27(37,38)43-16-10-19(31)24(20(32)11-16)26(35,36)42-15-4-2-13(3-5-15)14-8-21(33)25(22(34)9-14)44-28(39,40)41/h6-11,13,15H,2-5H2,1H3.

What are the key properties of 2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene?

2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene has a molecular weight of 650.43 g/mol, XLogP of 9.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene is sourced from PubChem (CID 89285776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).