1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene

C29H24F10O2 — CID 118592730

About 1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene

1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (PubChem CID 118592730) has the molecular formula C29H24F10O2 and a molecular weight of 594.49 g/mol. Its IUPAC name is 1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
• PubChem CID: 118592730
• Molecular Formula: C29H24F10O2
• Molecular Weight: 594.49 g/mol
• Exact Mass: 594.16
• IUPAC Name: 1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
• SMILES: CCCC1CCC(c2ccc(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2F)CC1
• InChI: InChI=1S/C29H24F10O2/c1-2-3-15-4-6-16(7-5-15)19-9-11-21(26(34)25(19)33)29(38,39)40-17-8-10-20(22(30)12-17)28(36,37)41-18-13-23(31)27(35)24(32)14-18/h8-16H,2-7H2,1H3
• InChIKey: VSHNWGZNCKFRRK-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.49
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?

The IUPAC name of 1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (CID 118592730) is 1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.

What is the SMILES notation for 1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?

The canonical SMILES for 1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is CCCC1CCC(c2ccc(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2F)CC1.

What is the InChIKey of 1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?

The InChIKey is VSHNWGZNCKFRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F10O2/c1-2-3-15-4-6-16(7-5-15)19-9-11-21(26(34)25(19)33)29(38,39)40-17-8-10-20(22(30)12-17)28(36,37)41-18-13-23(31)27(35)24(32)14-18/h8-16H,2-7H2,1H3.

What are the key properties of 1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?

1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene has a molecular weight of 594.49 g/mol, XLogP of 9.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 118592730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).