2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene

C32H27F13O2 — CID 89280295

About 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene

2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene (PubChem CID 89280295) has the molecular formula C32H27F13O2 and a molecular weight of 690.54 g/mol. Its IUPAC name is 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
• PubChem CID: 89280295
• Molecular Formula: C32H27F13O2
• Molecular Weight: 690.54 g/mol
• Exact Mass: 690.18
• IUPAC Name: 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
• SMILES: CCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C32H27F13O2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-21(33)28(22(34)11-18)31(42,43)47-20-14-25(37)29(26(38)15-20)32(44,45)46-19-12-23(35)27(24(36)13-19)30(39,40)41/h10-17H,2-9H2,1H3
• InChIKey: VOXXFWAICDXZBD-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.54
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene?

The IUPAC name of 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene (CID 89280295) is 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene.

What is the SMILES notation for 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene?

The canonical SMILES for 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene?

The InChIKey is VOXXFWAICDXZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F13O2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-21(33)28(22(34)11-18)31(42,43)47-20-14-25(37)29(26(38)15-20)32(44,45)46-19-12-23(35)27(24(36)13-19)30(39,40)41/h10-17H,2-9H2,1H3.

What are the key properties of 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene?

2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene has a molecular weight of 690.54 g/mol, XLogP of 11.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 89280295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).